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

C31H35N3O2 — CID 3674888

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

N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 3674888) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• PubChem CID: 3674888
• Molecular Formula: C31H35N3O2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.27
• IUPAC Name: N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• SMILES: COc1ccc(-c2cn3c(C(=O)NC4CCCCC4)c(-c4ccc(C)cc4)c4c3n2CCCC4)cc1
• InChI: InChI=1S/C31H35N3O2/c1-21-11-13-23(14-12-21)28-26-10-6-7-19-33-27(22-15-17-25(36-2)18-16-22)20-34(31(26)33)29(28)30(35)32-24-8-4-3-5-9-24/h11-18,20,24H,3-10,19H2,1-2H3,(H,32,35)
• InChIKey: MRVKRSITODRGEX-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 47.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 3674888) is N-cyclohexyl-2-(4-methoxyphenyl)-6-(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-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The canonical SMILES for N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is COc1ccc(-c2cn3c(C(=O)NC4CCCCC4)c(-c4ccc(C)cc4)c4c3n2CCCC4)cc1.

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

The InChIKey is MRVKRSITODRGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O2/c1-21-11-13-23(14-12-21)28-26-10-6-7-19-33-27(22-15-17-25(36-2)18-16-22)20-34(31(26)33)29(28)30(35)32-24-8-4-3-5-9-24/h11-18,20,24H,3-10,19H2,1-2H3,(H,32,35).

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

N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 3674888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).