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

C27H37N3O4 — CID 165031482

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3S)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165031482) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3S)-oxan-3-yl]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-[[(3S)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 165031482
• Molecular Formula: C27H37N3O4
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.28
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3S)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(C[C@@H]4CCCOC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H37N3O4/c1-17-9-10-22-23(29(17)27(32)33-3)11-12-24-26(22)28-25(14-19-6-5-13-34-16-19)30(24)21-8-4-7-20(15-21)18(2)31/h11-12,17,19-21H,4-10,13-16H2,1-3H3/t17-,19-,20+,21+/m0/s1
• InChIKey: XZYFGRWHHMESQP-MJUUVYJYSA-N
• XLogP: 5.23
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3S)-oxan-3-yl]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-[[(3S)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165031482) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3S)-oxan-3-yl]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-[[(3S)-oxan-3-yl]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-[[(3S)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(C[C@@H]4CCCOC4)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-[[(3S)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is XZYFGRWHHMESQP-MJUUVYJYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-17-9-10-22-23(29(17)27(32)33-3)11-12-24-26(22)28-25(14-19-6-5-13-34-16-19)30(24)21-8-4-7-20(15-21)18(2)31/h11-12,17,19-21H,4-10,13-16H2,1-3H3/t17-,19-,20+,21+/m0/s1.

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3S)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[[(3S)-oxan-3-yl]methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165031482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).