(17S)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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

C31H26N6O — CID 40838217

IUPAC(17S)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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
SMILESCc1ccc(-n2nc(C)c3c2N=C2C(Nc4cccc(C)c4)=Nc4ccccc4N2[C@@H]3c2ccco2)cc1
InChIInChI=1S/C31H26N6O/c1-19-13-15-23(16-14-19)37-30-27(21(3)35-37)28(26-12-7-17-38-26)36-25-11-5-4-10-24(25)33-29(31(36)34-30)32-22-9-6-8-20(2)18-22/h4-18,28H,1-3H3,(H,32,33)/t28-/m1/s1
InChIKeyCLPSGCAKEXKMKC-MUUNZHRXSA-N
MW498.59 g/mol
LogP7.19
Rot. Bonds3

About (17S)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 40838217) has the molecular formula C31H26N6O and a molecular weight of 498.59 g/mol. Its IUPAC name is (17S)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 CID40838217
Molecular FormulaC31H26N6O
Molecular Weight498.59 g/mol
Exact Mass498.22
IUPAC Name(17S)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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
SMILESCc1ccc(-n2nc(C)c3c2N=C2C(Nc4cccc(C)c4)=Nc4ccccc4N2[C@@H]3c2ccco2)cc1
InChIInChI=1S/C31H26N6O/c1-19-13-15-23(16-14-19)37-30-27(21(3)35-37)28(26-12-7-17-38-26)36-25-11-5-4-10-24(25)33-29(31(36)34-30)32-22-9-6-8-20(2)18-22/h4-18,28H,1-3H3,(H,32,33)/t28-/m1/s1
InChIKeyCLPSGCAKEXKMKC-MUUNZHRXSA-N
XLogP7.19
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (17S)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 40838217) is (17S)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 Cc1ccc(-n2nc(C)c3c2N=C2C(Nc4cccc(C)c4)=Nc4ccccc4N2[C@@H]3c2ccco2)cc1.
What is the InChIKey of (17S)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 CLPSGCAKEXKMKC-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H26N6O/c1-19-13-15-23(16-14-19)37-30-27(21(3)35-37)28(26-12-7-17-38-26)36-25-11-5-4-10-24(25)33-29(31(36)34-30)32-22-9-6-8-20(2)18-22/h4-18,28H,1-3H3,(H,32,33)/t28-/m1/s1.
What are the key properties of (17S)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 498.59 g/mol, XLogP of 7.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-17-(furan-2-yl)-15-methyl-N-(3-methylphenyl)-13-(4-methylphenyl)-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 40838217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).