3-(2-hydroxyethyl)-20-isopropoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,12,15,17(22),18,20-decaen-14-one|12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-di...

General Information

Structure

Molecular Formula

C₂₇H₂₄N₂O₃

Molecular Mass

424.49106

Exact Mass

424.17869264

Charge

InChI

InChI=1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3

InChIKey

FGKKIHITEICGMN-UHFFFAOYSA-N

Canonic Smiles

OCCn1c2ccccc2c2c1c1CCc3c(c1c1c2C=NC1=O)ccc(c3)OC(C)C

Isomeric Smiles

c12c(c3c(c4c1CCc1c4ccc(c1)OC(C)C)C(=O)N=C3)c1c(n2CCO)cccc1

Calculated Properties

JChem

Acid pKa

15.462639

H Acceptors

H Donor

LogD (pH = 5.5)

4.593111

LogD (pH = 7.4)

4.593111

Log P

4.593111

Molar Refractivity

126.3277

Polarizability

51.02729

Polar Surface Area

63.82

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

4.53

LOG S

-4.86

Solubility (Water)

5.79e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-(2-hydroxyethyl)-20-isopropoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,12,15,17(22),18,20-decaen-14-one

Synonyms

12-(2-hydroxyethyl)-2-(1-methylethoxy)-13,14-dihydronaphtho[2,1-a]pyrrolo[3,4-c]carbazol-5(12H)-one

IUPAC name

3-(2-hydroxyethyl)-20-(propan-2-yloxy)-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,12,15,17(22),18,20-decaen-14-one

Names and Identifiers

Registration numbers

PubChem CID

25203955

PubChem SID

162103472

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available