N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

C31H28ClN3O — CID 34319716

IUPACN-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1
InChIInChI=1S/C31H28ClN3O/c1-20-9-13-22(14-10-20)27-19-35-29(30(36)33-25-7-5-6-24(32)18-25)28(23-15-11-21(2)12-16-23)26-8-3-4-17-34(27)31(26)35/h5-7,9-16,18-19H,3-4,8,17H2,1-2H3,(H,33,36)
InChIKeyAZBQETWOCAEPNZ-UHFFFAOYSA-N
MW494.04 g/mol
LogP7.93
Rot. Bonds4

About N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 34319716) has the molecular formula C31H28ClN3O and a molecular weight of 494.04 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID34319716
Molecular FormulaC31H28ClN3O
Molecular Weight494.04 g/mol
Exact Mass493.19
IUPAC NameN-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1
InChIInChI=1S/C31H28ClN3O/c1-20-9-13-22(14-10-20)27-19-35-29(30(36)33-25-7-5-6-24(32)18-25)28(23-15-11-21(2)12-16-23)26-8-3-4-17-34(27)31(26)35/h5-7,9-16,18-19H,3-4,8,17H2,1-2H3,(H,33,36)
InChIKeyAZBQETWOCAEPNZ-UHFFFAOYSA-N
XLogP7.93
TPSA38.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-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

N-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 45132310
6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2066157
6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3718504
N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3956711
N-(3,4-dichlorophenyl)-6-(4-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 5027936
2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2005090
6-(3,4-dimethylphenyl)-N-(3-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638207
2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638407
6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-N-(3-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 45132332
N-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638246
6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638163
2-(3,4-dichlorophenyl)-N,6-bis(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2063151

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 34319716) is N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is Cc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)cn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1.
What is the InChIKey of N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The InChIKey is AZBQETWOCAEPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O/c1-20-9-13-22(14-10-20)27-19-35-29(30(36)33-25-7-5-6-24(32)18-25)28(23-15-11-21(2)12-16-23)26-8-3-4-17-34(27)31(26)35/h5-7,9-16,18-19H,3-4,8,17H2,1-2H3,(H,33,36).
What are the key properties of N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 494.04 g/mol, XLogP of 7.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 34319716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).