(17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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

C29H21ClN6O — CID 41080101

IUPAC(17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)N1C(=N2)C(Nc2ccc(Cl)cc2)=Nc2ccccc21
InChIInChI=1S/C29H21ClN6O/c1-18-25-26(24-12-7-17-37-24)35-23-11-6-5-10-22(23)32-27(31-20-15-13-19(30)14-16-20)29(35)33-28(25)36(34-18)21-8-3-2-4-9-21/h2-17,26H,1H3,(H,31,32)/t26-/m1/s1
InChIKeySSQSHBGOVAPLAC-AREMUKBSSA-N
MW504.98 g/mol
LogP7.22
Rot. Bonds3

About (17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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 41080101) has the molecular formula C29H21ClN6O and a molecular weight of 504.98 g/mol. Its IUPAC name is (17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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 CID41080101
Molecular FormulaC29H21ClN6O
Molecular Weight504.98 g/mol
Exact Mass504.15
IUPAC Name(17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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
SMILESCc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)N1C(=N2)C(Nc2ccc(Cl)cc2)=Nc2ccccc21
InChIInChI=1S/C29H21ClN6O/c1-18-25-26(24-12-7-17-37-24)35-23-11-6-5-10-22(23)32-27(31-20-15-13-19(30)14-16-20)29(35)33-28(25)36(34-18)21-8-3-2-4-9-21/h2-17,26H,1H3,(H,31,32)/t26-/m1/s1
InChIKeySSQSHBGOVAPLAC-AREMUKBSSA-N
XLogP7.22
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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 41080101) is (17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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 Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)N1C(=N2)C(Nc2ccc(Cl)cc2)=Nc2ccccc21.
What is the InChIKey of (17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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 SSQSHBGOVAPLAC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H21ClN6O/c1-18-25-26(24-12-7-17-37-24)35-23-11-6-5-10-22(23)32-27(31-20-15-13-19(30)14-16-20)29(35)33-28(25)36(34-18)21-8-3-2-4-9-21/h2-17,26H,1H3,(H,31,32)/t26-/m1/s1.
What are the key properties of (17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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 504.98 g/mol, XLogP of 7.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(4-chlorophenyl)-17-(furan-2-yl)-15-methyl-13-phenyl-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 41080101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).