methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C30H38N4O4 — CID 164952316

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

methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164952316) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164952316
• Molecular Formula: C30H38N4O4
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.29
• IUPAC Name: methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(Cc4cccc(OC(C)C)n4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H38N4O4/c1-18(2)38-28-8-6-7-22(31-28)17-27-32-29-24-14-9-19(3)33(30(36)37-5)25(24)15-16-26(29)34(27)23-12-10-21(11-13-23)20(4)35/h6-8,15-16,18-19,21,23H,9-14,17H2,1-5H3/t19-,21?,23?/m0/s1
• InChIKey: GLSIGGNGOFWTBQ-YGWXTMFKSA-N
• XLogP: 6.04
• TPSA: 86.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164952316) is methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-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-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4cccc(OC(C)C)n4)n3C3CCC(C(C)=O)CC3)c2CC[C@@H]1C.

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

The InChIKey is GLSIGGNGOFWTBQ-YGWXTMFKSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-18(2)38-28-8-6-7-22(31-28)17-27-32-29-24-14-9-19(3)33(30(36)37-5)25(24)15-16-26(29)34(27)23-12-10-21(11-13-23)20(4)35/h6-8,15-16,18-19,21,23H,9-14,17H2,1-5H3/t19-,21?,23?/m0/s1.

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

methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 518.66 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-(4-acetylcyclohexyl)-7-methyl-2-[(6-propan-2-yloxy-2-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164952316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).