N1-[(diphenylphosphoryl)(3,4,5-trimethoxyphenyl)methyl]-3-[4-(3-{[(diphenylphosphoryl)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazino]propan-1-amine|[(diphenylphosphoroso)(3,4,5-trimethoxyphe...

General Information

Structure

Molecular Formula

C₅₄H₆₆N₄O₈P₂

Molecular Mass

961.071362

Exact Mass

960.43558835

Charge

InChI

InChI=1S/C54H66N4O8P2/c1-61-47-37-41(38-48(62-2)51(47)65-5)53(67(59,43-21-11-7-12-22-43)44-23-13-8-14-24-44)55-29-19-31-57-33-35-58(36-34-57)32-20-30-56-54(42-39-49(63-3)52(66-6)50(40-42)64-4)68(60,45-25-15-9-16-26-45)46-27-17-10-18-28-46/h7-18,21-28,37-40,53-56H,19-20,29-36H2,1-6H3

InChIKey

CSTXFNQWMAWLCX-UHFFFAOYSA-N

Canonic Smiles

COc1cc(cc(c1OC)OC)C(P(=O)(c1ccccc1)c1ccccc1)NCCCN1CCN(CC1)CCCNC(P(=O)(c1ccccc1)c1ccccc1)c1cc(OC)c(c(c1)OC)OC

Isomeric Smiles

P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(c(c(c1)OC)OC)OC)NCCCN1CCN(CC1)CCCNC(c1cc(c(c(c1)OC)OC)OC)P(=O)(c1ccccc1)c1ccccc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.4323237

LogD (pH = 7.4)

6.189562

Log P

7.8378

Molar Refractivity

271.5226

Polarizability

107.71627

Polar Surface Area

120.06

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine

Synonyms

N1-[(diphenylphosphoryl)(3,4,5-trimethoxyphenyl)methyl]-3-[4-(3-{[(diphenylphosphoryl)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazino]propan-1-amine

IUPAC name

[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]({3-[4-(3-{[(diphenylphosphoroso)(3,4,5-trimethoxyphenyl)methyl]amino}propyl)piperazin-1-yl]propyl})amine

Names and Identifiers

Registration numbers

MDL Number

MFCD00118303

PubChem SID

162067959

PubChem CID

2776648

Registration numbers

Properties

No Data Available

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