N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide

C₃₂H₄₃N₃O₃ — CID 158871601

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide (PubChem CID 158871601) has the molecular formula C₃₂H₄₃N₃O₃ and a molecular weight of 517.71 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide
• PubChem CID: 158871601
• Molecular Formula: C₃₂H₄₃N₃O₃
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.33
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide
• SMILES: CCN(c1cc(C#CC2CCC(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C32H43N3O3/c1-6-35(27-13-15-38-16-14-27)30-19-26(12-11-25-9-7-21(2)8-10-25)18-28(24(30)5)31(36)33-20-29-22(3)17-23(4)34-32(29)37/h17-19,21,25,27H,6-10,13-16,20H2,1-5H3,(H,33,36)(H,34,37)
• InChIKey: CZMVBLREVJPSOK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 74.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide (CID 158871601) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide is CCN(c1cc(C#CC2CCC(C)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide?

The InChIKey is CZMVBLREVJPSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O3/c1-6-35(27-13-15-38-16-14-27)30-19-26(12-11-25-9-7-21(2)8-10-25)18-28(24(30)5)31(36)33-20-29-22(3)17-23(4)34-32(29)37/h17-19,21,25,27H,6-10,13-16,20H2,1-5H3,(H,33,36)(H,34,37).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide has a molecular weight of 517.71 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(4-methylcyclohexyl)ethynyl]benzamide is sourced from PubChem (CID 158871601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158871601 — identifiers, structure, computed properties (public domain)

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