4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile

C29H22N4O3 — CID 46269464

IUPAC4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2OC3c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H22N4O3/c1-17-8-12-19(13-9-17)24-23-25(31(2)29(35)32(3)28(23)34)26-27(20-14-10-18(16-30)11-15-20)36-22-7-5-4-6-21(22)33(24)26/h4-15,27H,1-3H3
InChIKeyGMQDREUGGNGXRW-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.36
Rot. Bonds2

About 4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile

4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile (PubChem CID 46269464) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile
PubChem CID46269464
Molecular FormulaC29H22N4O3
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC Name4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile
SMILESCc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2OC3c2ccc(C#N)cc2)cc1
InChIInChI=1S/C29H22N4O3/c1-17-8-12-19(13-9-17)24-23-25(31(2)29(35)32(3)28(23)34)26-27(20-14-10-18(16-30)11-15-20)36-22-7-5-4-6-21(22)33(24)26/h4-15,27H,1-3H3
InChIKeyGMQDREUGGNGXRW-UHFFFAOYSA-N
XLogP4.36
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile 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 4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile?
The IUPAC name of 4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile (CID 46269464) is 4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile.
What is the SMILES notation for 4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile?
The canonical SMILES for 4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile is Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2OC3c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile?
The InChIKey is GMQDREUGGNGXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c1-17-8-12-19(13-9-17)24-23-25(31(2)29(35)32(3)28(23)34)26-27(20-14-10-18(16-30)11-15-20)36-22-7-5-4-6-21(22)33(24)26/h4-15,27H,1-3H3.
What are the key properties of 4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile?
4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile has a molecular weight of 474.52 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12,14-dimethyl-17-(4-methylphenyl)-13,15-dioxo-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaen-9-yl]benzonitrile is sourced from PubChem (CID 46269464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).