methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C77H101N13O10 — CID 164995541

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164995541) has the molecular formula C77H101N13O10 and a molecular weight of 1368.74 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164995541
• Molecular Formula: C77H101N13O10
• Molecular Weight: 1368.74 g/mol
• Exact Mass: 1367.78
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CCC4CCC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CCC(O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4ccccc4=O)n3[C@H]3CCC[C@@H](O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C27H37N3O3.C25H34N6O3.C25H30N4O4/c1-17-10-12-22-23(29(17)27(32)33-3)13-14-24-26(22)28-25(15-11-19-6-4-7-19)30(24)21-9-5-8-20(16-21)18(2)31;1-18-4-5-20-21(31(18)25(33)34-2)6-7-22-24(20)27-23(10-15-29-12-3-11-26-29)30(22)17-16-28-13-8-19(32)9-14-28;1-16-9-10-19-20(28(16)25(32)33-2)11-12-21-24(19)26-22(15-27-13-4-3-8-23(27)31)29(21)17-6-5-7-18(30)14-17/h13-14,17,19-21H,4-12,15-16H2,1-3H3;3,6-7,11-12,18-19,32H,4-5,8-10,13-17H2,1-2H3;3-4,8,11-13,16-18,30H,5-7,9-10,14-15H2,1-2H3/t17-,20+,21+;18-;16-,17-,18+/m000/s1
• InChIKey: HMTLYQSIFZXFGI-KSUDRUFMSA-N
• XLogP: 12.47
• TPSA: 242.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.74
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164995541) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CCC4CCC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CCN3CCC(O)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cn4ccccc4=O)n3[C@H]3CCC[C@@H](O)C3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is HMTLYQSIFZXFGI-KSUDRUFMSA-N. The full InChI is InChI=1S/C27H37N3O3.C25H34N6O3.C25H30N4O4/c1-17-10-12-22-23(29(17)27(32)33-3)13-14-24-26(22)28-25(15-11-19-6-4-7-19)30(24)21-9-5-8-20(16-21)18(2)31;1-18-4-5-20-21(31(18)25(33)34-2)6-7-22-24(20)27-23(10-15-29-12-3-11-26-29)30(22)17-16-28-13-8-19(32)9-14-28;1-16-9-10-19-20(28(16)25(32)33-2)11-12-21-24(19)26-22(15-27-13-4-3-8-23(27)31)29(21)17-6-5-7-18(30)14-17/h13-14,17,19-21H,4-12,15-16H2,1-3H3;3,6-7,11-12,18-19,32H,4-5,8-10,13-17H2,1-2H3;3-4,8,11-13,16-18,30H,5-7,9-10,14-15H2,1-2H3/t17-,20+,21+;18-;16-,17-,18+/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1368.74 g/mol, XLogP of 12.47, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-(2-cyclobutylethyl)-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1S,3R)-3-hydroxycyclohexyl]-7-methyl-2-[(2-oxo-1-pyridinyl)methyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-hydroxypiperidin-1-yl)ethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164995541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).