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

C32H31N3O — CID 34638207

IUPAC6-(3,4-dimethylphenyl)-N-(3-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCc1cccc(NC(=O)c2c(-c3ccc(C)c(C)c3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1
InChIInChI=1S/C32H31N3O/c1-21-10-9-13-26(18-21)33-31(36)30-29(25-16-15-22(2)23(3)19-25)27-14-7-8-17-34-28(20-35(30)32(27)34)24-11-5-4-6-12-24/h4-6,9-13,15-16,18-20H,7-8,14,17H2,1-3H3,(H,33,36)
InChIKeyZKGUNLXTWIRDLM-UHFFFAOYSA-N
MW473.62 g/mol
LogP7.59
Rot. Bonds4

About 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

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 (PubChem CID 34638207) has the molecular formula C32H31N3O and a molecular weight of 473.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-N-(3-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID34638207
Molecular FormulaC32H31N3O
Molecular Weight473.62 g/mol
Exact Mass473.25
IUPAC Name6-(3,4-dimethylphenyl)-N-(3-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCc1cccc(NC(=O)c2c(-c3ccc(C)c(C)c3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1
InChIInChI=1S/C32H31N3O/c1-21-10-9-13-26(18-21)33-31(36)30-29(25-16-15-22(2)23(3)19-25)27-14-7-8-17-34-28(20-35(30)32(27)34)24-11-5-4-6-12-24/h4-6,9-13,15-16,18-20H,7-8,14,17H2,1-3H3,(H,33,36)
InChIKeyZKGUNLXTWIRDLM-UHFFFAOYSA-N
XLogP7.59
TPSA38.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 45132306
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-(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
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
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-(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
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
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
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
2-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-N-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 44666413
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
6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2036361

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(NC(=O)c2c(-c3ccc(C)c(C)c3)c3c4n(c(-c5ccccc5)cn24)CCCC3)c1.
What is the InChIKey of 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?
The InChIKey is ZKGUNLXTWIRDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O/c1-21-10-9-13-26(18-21)33-31(36)30-29(25-16-15-22(2)23(3)19-25)27-14-7-8-17-34-28(20-35(30)32(27)34)24-11-5-4-6-12-24/h4-6,9-13,15-16,18-20H,7-8,14,17H2,1-3H3,(H,33,36).
What are the key properties of 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?
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 has a molecular weight of 473.62 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 34638207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).