(17S)-N-(4-ethoxyphenyl)-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

C36H34N6O4 — CID 98312742

IUPAC(17S)-N-(4-ethoxyphenyl)-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
SMILESCCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C36H34N6O4/c1-6-46-26-18-16-24(17-19-26)37-34-36-39-35-31(22(2)40-42(35)25-12-8-7-9-13-25)32(41(36)28-15-11-10-14-27(28)38-34)23-20-29(43-3)33(45-5)30(21-23)44-4/h7-21,32H,6H2,1-5H3,(H,37,38)/t32-/m0/s1
InChIKeyWMZHXCYCBFNSHS-YTTGMZPUSA-N
MW614.71 g/mol
LogP7.40
Rot. Bonds8

About (17S)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 98312742) has the molecular formula C36H34N6O4 and a molecular weight of 614.71 g/mol. Its IUPAC name is (17S)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 CID98312742
Molecular FormulaC36H34N6O4
Molecular Weight614.71 g/mol
Exact Mass614.26
IUPAC Name(17S)-N-(4-ethoxyphenyl)-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
SMILESCCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C36H34N6O4/c1-6-46-26-18-16-24(17-19-26)37-34-36-39-35-31(22(2)40-42(35)25-12-8-7-9-13-25)32(41(36)28-15-11-10-14-27(28)38-34)23-20-29(43-3)33(45-5)30(21-23)44-4/h7-21,32H,6H2,1-5H3,(H,37,38)/t32-/m0/s1
InChIKeyWMZHXCYCBFNSHS-YTTGMZPUSA-N
XLogP7.40
TPSA94.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (17S)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 98312742) is (17S)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 CCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (17S)-N-(4-ethoxyphenyl)-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 WMZHXCYCBFNSHS-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H34N6O4/c1-6-46-26-18-16-24(17-19-26)37-34-36-39-35-31(22(2)40-42(35)25-12-8-7-9-13-25)32(41(36)28-15-11-10-14-27(28)38-34)23-20-29(43-3)33(45-5)30(21-23)44-4/h7-21,32H,6H2,1-5H3,(H,37,38)/t32-/m0/s1.
What are the key properties of (17S)-N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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 614.71 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(4-ethoxyphenyl)-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 98312742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).