N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide

C36H38N6O3 — CID 46370949

About N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide

N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide (PubChem CID 46370949) has the molecular formula C36H38N6O3 and a molecular weight of 602.74 g/mol. Its IUPAC name is N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
• PubChem CID: 46370949
• Molecular Formula: C36H38N6O3
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.30
• IUPAC Name: N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
• SMILES: Cc1cccc(N2CCN(C(=O)c3ccc(N4CC5CC(C4)c4cccc(=O)n4C5)c(NC(=O)c4ccncc4)c3)CC2C)c1
• InChI: InChI=1S/C36H38N6O3/c1-24-5-3-6-30(17-24)41-16-15-39(20-25(41)2)36(45)28-9-10-33(31(19-28)38-35(44)27-11-13-37-14-12-27)40-21-26-18-29(23-40)32-7-4-8-34(43)42(32)22-26/h3-14,17,19,25-26,29H,15-16,18,20-23H2,1-2H3,(H,38,44)
• InChIKey: RLTAUEIMVFXFMK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide?

The IUPAC name of N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide (CID 46370949) is N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide?

The canonical SMILES for N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide is Cc1cccc(N2CCN(C(=O)c3ccc(N4CC5CC(C4)c4cccc(=O)n4C5)c(NC(=O)c4ccncc4)c3)CC2C)c1.

What is the InChIKey of N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide?

The InChIKey is RLTAUEIMVFXFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O3/c1-24-5-3-6-30(17-24)41-16-15-39(20-25(41)2)36(45)28-9-10-33(31(19-28)38-35(44)27-11-13-37-14-12-27)40-21-26-18-29(23-40)32-7-4-8-34(43)42(32)22-26/h3-14,17,19,25-26,29H,15-16,18,20-23H2,1-2H3,(H,38,44).

What are the key properties of N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide?

N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide has a molecular weight of 602.74 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 46370949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).