2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone

C34H37N3O — CID 163446332

About 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone

2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone (PubChem CID 163446332) has the molecular formula C34H37N3O and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
• PubChem CID: 163446332
• Molecular Formula: C34H37N3O
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.29
• IUPAC Name: 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2ccc(CC3CCC(N(C)C)CC3)c(C)c2)cc1C#Cc1cnc2ccccn12
• InChI: InChI=1S/C34H37N3O/c1-24-8-12-30(22-29(24)14-17-32-23-35-34-7-5-6-18-37(32)34)33(38)21-27-9-13-28(25(2)19-27)20-26-10-15-31(16-11-26)36(3)4/h5-9,12-13,18-19,22-23,26,31H,10-11,15-16,20-21H2,1-4H3
• InChIKey: BCVRAWLKLZKAFZ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 37.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
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 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

The IUPAC name of 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone (CID 163446332) is 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone.

What is the SMILES notation for 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

The canonical SMILES for 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CC3CCC(N(C)C)CC3)c(C)c2)cc1C#Cc1cnc2ccccn12.

What is the InChIKey of 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

The InChIKey is BCVRAWLKLZKAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O/c1-24-8-12-30(22-29(24)14-17-32-23-35-34-7-5-6-18-37(32)34)33(38)21-27-9-13-28(25(2)19-27)20-26-10-15-31(16-11-26)36(3)4/h5-9,12-13,18-19,22-23,26,31H,10-11,15-16,20-21H2,1-4H3.

What are the key properties of 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone has a molecular weight of 503.69 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(dimethylamino)cyclohexyl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone is sourced from PubChem (CID 163446332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).