(17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-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

C35H32N6O — CID 98310850

IUPAC(17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-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
SMILESCCCCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C35H32N6O/c1-3-4-23-42-28-21-19-26(20-22-28)36-33-35-38-34-31(24(2)39-41(34)27-15-9-6-10-16-27)32(25-13-7-5-8-14-25)40(35)30-18-12-11-17-29(30)37-33/h5-22,32H,3-4,23H2,1-2H3,(H,36,37)/t32-/m0/s1
InChIKeyARSHEVCALOQKGV-YTTGMZPUSA-N
MW552.68 g/mol
LogP8.15
Rot. Bonds7

About (17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-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-butoxyphenyl)-15-methyl-13,17-diphenyl-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 98310850) has the molecular formula C35H32N6O and a molecular weight of 552.68 g/mol. Its IUPAC name is (17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-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-butoxyphenyl)-15-methyl-13,17-diphenyl-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 CID98310850
Molecular FormulaC35H32N6O
Molecular Weight552.68 g/mol
Exact Mass552.26
IUPAC Name(17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-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
SMILESCCCCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C35H32N6O/c1-3-4-23-42-28-21-19-26(20-22-28)36-33-35-38-34-31(24(2)39-41(34)27-15-9-6-10-16-27)32(25-13-7-5-8-14-25)40(35)30-18-12-11-17-29(30)37-33/h5-22,32H,3-4,23H2,1-2H3,(H,36,37)/t32-/m0/s1
InChIKeyARSHEVCALOQKGV-YTTGMZPUSA-N
XLogP8.15
TPSA67.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-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-butoxyphenyl)-15-methyl-13,17-diphenyl-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 98310850) is (17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-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-butoxyphenyl)-15-methyl-13,17-diphenyl-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-butoxyphenyl)-15-methyl-13,17-diphenyl-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 CCCCOc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)[C@@H]3c2ccccc2)cc1.
What is the InChIKey of (17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-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 ARSHEVCALOQKGV-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H32N6O/c1-3-4-23-42-28-21-19-26(20-22-28)36-33-35-38-34-31(24(2)39-41(34)27-15-9-6-10-16-27)32(25-13-7-5-8-14-25)40(35)30-18-12-11-17-29(30)37-33/h5-22,32H,3-4,23H2,1-2H3,(H,36,37)/t32-/m0/s1.
What are the key properties of (17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-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-butoxyphenyl)-15-methyl-13,17-diphenyl-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 552.68 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(4-butoxyphenyl)-15-methyl-13,17-diphenyl-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 98310850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).