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

C31H27Cl2N3O — CID 45132310

About 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

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 (PubChem CID 45132310) has the molecular formula C31H27Cl2N3O and a molecular weight of 528.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 45132310
• Molecular Formula: C31H27Cl2N3O
• Molecular Weight: 528.48 g/mol
• Exact Mass: 527.15
• IUPAC Name: 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
• SMILES: Cc1ccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1C
• InChI: InChI=1S/C31H27Cl2N3O/c1-19-9-10-22(16-20(19)2)28-26-8-3-4-15-35-27(21-11-13-23(32)14-12-21)18-36(31(26)35)29(28)30(37)34-25-7-5-6-24(33)17-25/h5-7,9-14,16-18H,3-4,8,15H2,1-2H3,(H,34,37)
• InChIKey: LWXYFTGCVSPVCP-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 38.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.48
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc(-c2c3c4n(c(-c5ccc(Cl)cc5)cn4c2C(=O)Nc2cccc(Cl)c2)CCCC3)cc1C.

What is the InChIKey of 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?

The InChIKey is LWXYFTGCVSPVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O/c1-19-9-10-22(16-20(19)2)28-26-8-3-4-15-35-27(21-11-13-23(32)14-12-21)18-36(31(26)35)29(28)30(37)34-25-7-5-6-24(33)17-25/h5-7,9-14,16-18H,3-4,8,15H2,1-2H3,(H,34,37).

What are the key properties of 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?

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 has a molecular weight of 528.48 g/mol, XLogP of 8.59, 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-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 45132310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).