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

C30H26ClN3O — CID 3956711

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

N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 3956711) has the molecular formula C30H26ClN3O and a molecular weight of 480.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• PubChem CID: 3956711
• Molecular Formula: C30H26ClN3O
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.18
• IUPAC Name: N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• SMILES: Cc1ccc(-c2cn3c(C(=O)Nc4ccc(Cl)cc4)c(-c4ccccc4)c4c3n2CCCC4)cc1
• InChI: InChI=1S/C30H26ClN3O/c1-20-10-12-21(13-11-20)26-19-34-28(29(35)32-24-16-14-23(31)15-17-24)27(22-7-3-2-4-8-22)25-9-5-6-18-33(26)30(25)34/h2-4,7-8,10-17,19H,5-6,9,18H2,1H3,(H,32,35)
• InChIKey: FDZGQYQPDSPMNV-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 38.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.01
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The IUPAC name of 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) is N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is Cc1ccc(-c2cn3c(C(=O)Nc4ccc(Cl)cc4)c(-c4ccccc4)c4c3n2CCCC4)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The InChIKey is FDZGQYQPDSPMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O/c1-20-10-12-21(13-11-20)26-19-34-28(29(35)32-24-16-14-23(31)15-17-24)27(22-7-3-2-4-8-22)25-9-5-6-18-33(26)30(25)34/h2-4,7-8,10-17,19H,5-6,9,18H2,1H3,(H,32,35).

What are the key properties of N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 480.01 g/mol, XLogP of 7.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 3956711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).