14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C29H24N6O — CID 6887077

IUPAC14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)c(C)nc32)c1
InChIInChI=1S/C29H24N6O/c1-19-9-8-12-22(17-19)18-30-35-27-25(26-28(35)33-24-14-7-6-13-23(24)32-26)29(36)34(20(2)31-27)16-15-21-10-4-3-5-11-21/h3-14,17-18H,15-16H2,1-2H3/b30-18+
InChIKeyMOMNLQGXQVRBFP-UXHLAJHPSA-N
MW472.55 g/mol
LogP5.04
Rot. Bonds5

About 14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 6887077) has the molecular formula C29H24N6O and a molecular weight of 472.55 g/mol. Its IUPAC name is 14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID6887077
Molecular FormulaC29H24N6O
Molecular Weight472.55 g/mol
Exact Mass472.20
IUPAC Name14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESCc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)c(C)nc32)c1
InChIInChI=1S/C29H24N6O/c1-19-9-8-12-22(17-19)18-30-35-27-25(26-28(35)33-24-14-7-6-13-23(24)32-26)29(36)34(20(2)31-27)16-15-21-10-4-3-5-11-21/h3-14,17-18H,15-16H2,1-2H3/b30-18+
InChIKeyMOMNLQGXQVRBFP-UXHLAJHPSA-N
XLogP5.04
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one 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 14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 6887077) is 14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(CCc4ccccc4)c(C)nc32)c1.
What is the InChIKey of 14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is MOMNLQGXQVRBFP-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H24N6O/c1-19-9-8-12-22(17-19)18-30-35-27-25(26-28(35)33-24-14-7-6-13-23(24)32-26)29(36)34(20(2)31-27)16-15-21-10-4-3-5-11-21/h3-14,17-18H,15-16H2,1-2H3/b30-18+.
What are the key properties of 14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 472.55 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-17-[(E)-(3-methylphenyl)methylideneamino]-13-(2-phenylethyl)-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 6887077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).