methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C29H35N3O3 — CID 164993594

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164993594) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164993594
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(Cc4ccc(C)cc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H35N3O3/c1-18-8-11-21(12-9-18)16-27-30-28-24-13-10-19(2)31(29(34)35-4)25(24)14-15-26(28)32(27)23-7-5-6-22(17-23)20(3)33/h8-9,11-12,14-15,19,22-23H,5-7,10,13,16-17H2,1-4H3/t19-,22+,23+/m0/s1
• InChIKey: CIJOGIJDTQOLJV-WWPVKYPJSA-N
• XLogP: 6.16
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164993594) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccc(C)cc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is CIJOGIJDTQOLJV-WWPVKYPJSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-18-8-11-21(12-9-18)16-27-30-28-24-13-10-19(2)31(29(34)35-4)25(24)14-15-26(28)32(27)23-7-5-6-22(17-23)20(3)33/h8-9,11-12,14-15,19,22-23H,5-7,10,13,16-17H2,1-4H3/t19-,22+,23+/m0/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 473.62 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[(4-methylphenyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164993594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).