methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C28H39N3O4 — CID 165110223

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

methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165110223) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165110223
• Molecular Formula: C28H39N3O4
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.29
• IUPAC Name: methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCC4CCOCC4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H39N3O4/c1-18-4-10-23-24(30(18)28(33)34-3)11-12-25-27(23)29-26(13-5-20-14-16-35-17-15-20)31(25)22-8-6-21(7-9-22)19(2)32/h11-12,18,20-22H,4-10,13-17H2,1-3H3/t18-,21?,22?/m0/s1
• InChIKey: RAFXLVLLIMHBNR-XTWGIRIWSA-N
• XLogP: 5.62
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165110223) is methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCC4CCOCC4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.

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

The InChIKey is RAFXLVLLIMHBNR-XTWGIRIWSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-18-4-10-23-24(30(18)28(33)34-3)11-12-25-27(23)29-26(13-5-20-14-16-35-17-15-20)31(25)22-8-6-21(7-9-22)19(2)32/h11-12,18,20-22H,4-10,13-17H2,1-3H3/t18-,21?,22?/m0/s1.

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

methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 481.64 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165110223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).