(17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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

C35H32N6O — CID 2068902

IUPAC(17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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
SMILESCCOc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(Nc4ccc(C)c(C)c4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C35H32N6O/c1-5-42-28-19-16-25(17-20-28)32-31-24(4)39-41(27-11-7-6-8-12-27)34(31)38-35-33(36-26-18-15-22(2)23(3)21-26)37-29-13-9-10-14-30(29)40(32)35/h6-21,32H,5H2,1-4H3,(H,36,37)/t32-/m0/s1
InChIKeyVGJLQXBNDMOZOO-YTTGMZPUSA-N
MW552.68 g/mol
LogP7.99
Rot. Bonds5

About (17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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 2068902) has the molecular formula C35H32N6O and a molecular weight of 552.68 g/mol. Its IUPAC name is (17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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 CID2068902
Molecular FormulaC35H32N6O
Molecular Weight552.68 g/mol
Exact Mass552.26
IUPAC Name(17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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
SMILESCCOc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(Nc4ccc(C)c(C)c4)=Nc4ccccc4N32)cc1
InChIInChI=1S/C35H32N6O/c1-5-42-28-19-16-25(17-20-28)32-31-24(4)39-41(27-11-7-6-8-12-27)34(31)38-35-33(36-26-18-15-22(2)23(3)21-26)37-29-13-9-10-14-30(29)40(32)35/h6-21,32H,5H2,1-4H3,(H,36,37)/t32-/m0/s1
InChIKeyVGJLQXBNDMOZOO-YTTGMZPUSA-N
XLogP7.99
TPSA67.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of (17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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 2068902) is (17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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 CCOc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3N=C3C(Nc4ccc(C)c(C)c4)=Nc4ccccc4N32)cc1.
What is the InChIKey of (17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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 VGJLQXBNDMOZOO-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H32N6O/c1-5-42-28-19-16-25(17-20-28)32-31-24(4)39-41(27-11-7-6-8-12-27)34(31)38-35-33(36-26-18-15-22(2)23(3)21-26)37-29-13-9-10-14-30(29)40(32)35/h6-21,32H,5H2,1-4H3,(H,36,37)/t32-/m0/s1.
What are the key properties of (17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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 552.68 g/mol, XLogP of 7.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-N-(3,4-dimethylphenyl)-17-(4-ethoxyphenyl)-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 2068902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).