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

C27H30N4O2 — CID 142545880

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

methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 142545880) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 142545880
• Molecular Formula: C27H30N4O2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.24
• IUPAC Name: methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CCC[C@H](C#N)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H30N4O2/c1-18-11-12-22-23(30(18)27(32)33-2)13-14-24-26(22)29-25(16-19-7-4-3-5-8-19)31(24)21-10-6-9-20(15-21)17-28/h3-5,7-8,13-14,18,20-21H,6,9-12,15-16H2,1-2H3/t18-,20-,21-/m0/s1
• InChIKey: QAZUXWBZAJLOOO-JBACZVJFSA-N
• XLogP: 5.79
• TPSA: 71.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 142545880) is methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

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

The canonical SMILES for methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3[C@H]3CCC[C@H](C#N)C3)c2CC[C@@H]1C.

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

The InChIKey is QAZUXWBZAJLOOO-JBACZVJFSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-18-11-12-22-23(30(18)27(32)33-2)13-14-24-26(22)29-25(16-19-7-4-3-5-8-19)31(24)21-10-6-9-20(15-21)17-28/h3-5,7-8,13-14,18,20-21H,6,9-12,15-16H2,1-2H3/t18-,20-,21-/m0/s1.

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

methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-2-benzyl-3-[(1S,3S)-3-cyanocyclohexyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 142545880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).