N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

C23H22N4O — CID 156610004

IUPACN-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCc1cccc(NC(=O)N2C3CCC2c2cnc(-c4ccccc4)nc2C3)c1
InChIInChI=1S/C23H22N4O/c1-15-6-5-9-17(12-15)25-23(28)27-18-10-11-21(27)19-14-24-22(26-20(19)13-18)16-7-3-2-4-8-16/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,25,28)
InChIKeyMMSSICLWXNEOHL-UHFFFAOYSA-N
MW370.46 g/mol
LogP4.75
Rot. Bonds2

About N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide

N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (PubChem CID 156610004) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
PubChem CID156610004
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC NameN-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
SMILESCc1cccc(NC(=O)N2C3CCC2c2cnc(-c4ccccc4)nc2C3)c1
InChIInChI=1S/C23H22N4O/c1-15-6-5-9-17(12-15)25-23(28)27-18-10-11-21(27)19-14-24-22(26-20(19)13-18)16-7-3-2-4-8-16/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,25,28)
InChIKeyMMSSICLWXNEOHL-UHFFFAOYSA-N
XLogP4.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(1R,9S)-N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196704
(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196669
2-(3-methylphenoxy)-1-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 110196710
(2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 156610145
(1R,9S)-N-(2,4-dimethoxyphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196722
cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 156610116
methyl 4-[[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carbonyl]amino]benzoate
CID 156609997
(1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196732
(2-methylpyrazol-3-yl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 156610057
N-(2-fluorophenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156609989
1-[5-(4-fluorophenyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 156609983
N-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862450

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The IUPAC name of N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide (CID 156610004) is N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is Cc1cccc(NC(=O)N2C3CCC2c2cnc(-c4ccccc4)nc2C3)c1.
What is the InChIKey of N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
The InChIKey is MMSSICLWXNEOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O/c1-15-6-5-9-17(12-15)25-23(28)27-18-10-11-21(27)19-14-24-22(26-20(19)13-18)16-7-3-2-4-8-16/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,25,28).
What are the key properties of N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide?
N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide has a molecular weight of 370.46 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 156610004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).