3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide

C29H32N4O3 — CID 123882195

About 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide

3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide (PubChem CID 123882195) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide.

Molecular Properties

• Compound Name: 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide
• PubChem CID: 123882195
• Molecular Formula: C29H32N4O3
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.25
• IUPAC Name: 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide
• SMILES: [H]/N=C/c1c(NC2CCCC2)cc(-c2ccc(C=O)cc2C)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O
• InChI: InChI=1S/C29H32N4O3/c1-17-10-19(3)32-29(36)26(17)15-31-28(35)24-12-21(23-9-8-20(16-34)11-18(23)2)13-27(25(24)14-30)33-22-6-4-5-7-22/h8-14,16,22,30,33H,4-7,15H2,1-3H3,(H,31,35)(H,32,36)/b30-14+
• InChIKey: MUUARGDIJOCYJW-AMVVHIIESA-N
• XLogP: 5.06
• TPSA: 114.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide?

The IUPAC name of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide (CID 123882195) is 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide.

What is the SMILES notation for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide?

The canonical SMILES for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide is [H]/N=C/c1c(NC2CCCC2)cc(-c2ccc(C=O)cc2C)cc1C(=O)NCc1c(C)cc(C)[nH]c1=O.

What is the InChIKey of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide?

The InChIKey is MUUARGDIJOCYJW-AMVVHIIESA-N. The full InChI is InChI=1S/C29H32N4O3/c1-17-10-19(3)32-29(36)26(17)15-31-28(35)24-12-21(23-9-8-20(16-34)11-18(23)2)13-27(25(24)14-30)33-22-6-4-5-7-22/h8-14,16,22,30,33H,4-7,15H2,1-3H3,(H,31,35)(H,32,36)/b30-14+.

What are the key properties of 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide?

3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide has a molecular weight of 484.60 g/mol, XLogP of 5.06, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(4-formyl-2-methylphenyl)-2-methanimidoylbenzamide is sourced from PubChem (CID 123882195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).