(17S)-N-(4-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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

C35H33N7O — CID 94484267

IUPAC(17S)-N-(4-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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
SMILESCCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2ccccc2OC)cc1
InChIInChI=1S/C35H33N7O/c1-4-5-12-24-18-20-25(21-19-24)37-33-35-39-34-31(23(2)40-42(34)30-17-10-11-22-36-30)32(26-13-6-9-16-29(26)43-3)41(35)28-15-8-7-14-27(28)38-33/h6-11,13-22,32H,4-5,12H2,1-3H3,(H,37,38)/t32-/m1/s1
InChIKeyRGPYNRAKKICSOM-JGCGQSQUSA-N
MW567.70 g/mol
LogP7.72
Rot. Bonds7

About (17S)-N-(4-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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 94484267) has the molecular formula C35H33N7O and a molecular weight of 567.70 g/mol. Its IUPAC name is (17S)-N-(4-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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 CID94484267
Molecular FormulaC35H33N7O
Molecular Weight567.70 g/mol
Exact Mass567.27
IUPAC Name(17S)-N-(4-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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
SMILESCCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2ccccc2OC)cc1
InChIInChI=1S/C35H33N7O/c1-4-5-12-24-18-20-25(21-19-24)37-33-35-39-34-31(23(2)40-42(34)30-17-10-11-22-36-30)32(26-13-6-9-16-29(26)43-3)41(35)28-15-8-7-14-27(28)38-33/h6-11,13-22,32H,4-5,12H2,1-3H3,(H,37,38)/t32-/m1/s1
InChIKeyRGPYNRAKKICSOM-JGCGQSQUSA-N
XLogP7.72
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (17S)-N-(4-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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 94484267) is (17S)-N-(4-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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 CCCCc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccn2)[C@H]3c2ccccc2OC)cc1.
What is the InChIKey of (17S)-N-(4-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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 RGPYNRAKKICSOM-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H33N7O/c1-4-5-12-24-18-20-25(21-19-24)37-33-35-39-34-31(23(2)40-42(34)30-17-10-11-22-36-30)32(26-13-6-9-16-29(26)43-3)41(35)28-15-8-7-14-27(28)38-33/h6-11,13-22,32H,4-5,12H2,1-3H3,(H,37,38)/t32-/m1/s1.
What are the key properties of (17S)-N-(4-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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 567.70 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(4-butylphenyl)-17-(2-methoxyphenyl)-15-methyl-13-pyridin-2-yl-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 94484267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).