(17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C35H31ClN6O4 — CID 99665220

IUPAC(17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C35H31ClN6O4/c1-20-30-31(21-17-28(44-3)32(46-5)29(18-21)45-4)41-26-14-10-9-13-25(26)38-33(37-22-15-16-27(43-2)24(36)19-22)35(41)39-34(30)42(40-20)23-11-7-6-8-12-23/h6-19,31H,1-5H3,(H,37,38)/t31-/m0/s1
InChIKeyBPVXIFOERCMTJS-HKBQPEDESA-N
MW635.12 g/mol
LogP7.66
Rot. Bonds7

About (17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

(17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 99665220) has the molecular formula C35H31ClN6O4 and a molecular weight of 635.12 g/mol. Its IUPAC name is (17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

Compound Name(17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
PubChem CID99665220
Molecular FormulaC35H31ClN6O4
Molecular Weight635.12 g/mol
Exact Mass634.21
IUPAC Name(17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIInChI=1S/C35H31ClN6O4/c1-20-30-31(21-17-28(44-3)32(46-5)29(18-21)45-4)41-26-14-10-9-13-25(26)38-33(37-22-15-16-27(43-2)24(36)19-22)35(41)39-34(30)42(40-20)23-11-7-6-8-12-23/h6-19,31H,1-5H3,(H,37,38)/t31-/m0/s1
InChIKeyBPVXIFOERCMTJS-HKBQPEDESA-N
XLogP7.66
TPSA94.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.12
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The IUPAC name of (17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 99665220) is (17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.
What is the SMILES notation for (17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The canonical SMILES for (17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is COc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1Cl.
What is the InChIKey of (17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The InChIKey is BPVXIFOERCMTJS-HKBQPEDESA-N. The full InChI is InChI=1S/C35H31ClN6O4/c1-20-30-31(21-17-28(44-3)32(46-5)29(18-21)45-4)41-26-14-10-9-13-25(26)38-33(37-22-15-16-27(43-2)24(36)19-22)35(41)39-34(30)42(40-20)23-11-7-6-8-12-23/h6-19,31H,1-5H3,(H,37,38)/t31-/m0/s1.
What are the key properties of (17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
(17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 635.12 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(3-chloro-4-methoxyphenyl)-15-methyl-13-phenyl-17-(3,4,5-trimethoxyphenyl)-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 99665220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).