N-(3-aminopropyl)-5-methoxy-13-methyl-11,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-16-amine|N...

General Information

Structure

Molecular Formula

C₂₀H₂₂N₄O

Molecular Mass

334.41488

Exact Mass

334.17936134

Charge

InChI

InChI=1S/C20H22N4O/c1-12-11-23-20(22-9-3-8-21)18-17-15-6-5-14(25-2)10-13(15)4-7-16(17)24-19(12)18/h4-7,10-11,24H,3,8-9,21H2,1-2H3,(H,22,23)

InChIKey

ZRXYNJUDISKEAO-UHFFFAOYSA-N

Canonic Smiles

NCCCNc1ncc(c2c1c1c([nH]2)ccc2c1ccc(c2)OC)C

Isomeric Smiles

Cc1cnc(c2c1[nH]c1c2c2ccc(cc2cc1)OC)NCCCN

Calculated Properties

JChem

Acid pKa

12.879282

H Acceptors

H Donor

LogD (pH = 5.5)

-1.9525757

LogD (pH = 7.4)

-1.2373822

Log P

2.5486517

Molar Refractivity

102.5924

Polarizability

42.299072

Polar Surface Area

75.96

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

N-(3-aminopropyl)-5-methoxy-13-methyl-11,15-diazatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-16-amine

IUPAC name

N-(3-aminopropyl)-5-methoxy-13-methyl-11,15-diazatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-16-amine

Synonyms

3-Methoxy-7H-8-methyl-11-([3-aminopropyl]amino)benzo[e]pyrido[4,3-b]indoleBePl

Names and Identifiers

Registration numbers

MDL Number

MFCD00467161

PubChem SID

162226367

PubChem CID

131659

Registration numbers

Properties

Product Information

Foreign Activity

DNase and RNase, none detected

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

B7417

Biochem/physiol Actions
Selectively intercalates into triple-helical DNA.

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Data Source

Commercial Catalog

Academic Data

Names and Identifiers

IUPAC Traditional name

N-(3-aminopropyl)-5-methoxy-13-methyl-11,15-diazatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-16-amine

IUPAC name

N-(3-aminopropyl)-5-methoxy-13-methyl-11,15-diazatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-16-amine

Synonyms

3-Methoxy-7H-8-methyl-11-([3-aminopropyl]amino)benzo[e]pyrido[4,3-b]indoleBePl

Registration numbers

MDL Number

MFCD00467161

PubChem SID

162226367

PubChem CID

131659

Properties

Product Information

Foreign Activity

DNase and RNase, none detected

Molecule Details

Sigma Aldrich

B7417

Biochem/physiol Actions
Selectively intercalates into triple-helical DNA.

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:132090