methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C82H104N14O10 — CID 164968495

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-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]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 164968495) has the molecular formula C82H104N14O10 and a molecular weight of 1445.82 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-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]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 164968495
• Molecular Formula: C82H104N14O10
• Molecular Weight: 1445.82 g/mol
• Exact Mass: 1444.81
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc(CC[C@H]4CCOC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CCC(C#N)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3CCC4(CCO4)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H36N4O3.C27H37N3O4.C26H31N7O3/c1-21-8-9-23-24(33(21)28(34)35-2)10-11-25-27(23)30-26(20-22-6-4-3-5-7-22)32(25)18-17-31-15-12-29(13-16-31)14-19-36-29;1-17-7-9-22-23(29(17)27(32)33-3)10-11-24-26(22)28-25(12-8-19-13-14-34-16-19)30(24)21-6-4-5-20(15-21)18(2)31;1-18-4-5-20-21(33(18)26(35)36-2)6-7-22-25(20)29-23(10-15-31-12-3-11-28-31)32(22)17-24(34)30-13-8-19(16-27)9-14-30/h3-7,10-11,21H,8-9,12-20H2,1-2H3;10-11,17,19-21H,4-9,12-16H2,1-3H3;3,6-7,11-12,18-19H,4-5,8-10,13-15,17H2,1-2H3/t21-;17-,19-,20+,21+;18-/m000/s1
• InChIKey: CUJHXHKYFWEYOZ-GVJZCFELSA-N
• XLogP: 13.17
• TPSA: 242.77 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.82
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
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]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-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]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 164968495) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-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]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-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]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(CC[C@H]4CCOC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(CCn4cccn4)n3CC(=O)N3CCC(C#N)CC3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3CCN3CCC4(CCO4)CC3)c2CC[C@@H]1C.

What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is CUJHXHKYFWEYOZ-GVJZCFELSA-N. The full InChI is InChI=1S/C29H36N4O3.C27H37N3O4.C26H31N7O3/c1-21-8-9-23-24(33(21)28(34)35-2)10-11-25-27(23)30-26(20-22-6-4-3-5-7-22)32(25)18-17-31-15-12-29(13-16-31)14-19-36-29;1-17-7-9-22-23(29(17)27(32)33-3)10-11-24-26(22)28-25(12-8-19-13-14-34-16-19)30(24)21-6-4-5-20(15-21)18(2)31;1-18-4-5-20-21(33(18)26(35)36-2)6-7-22-25(20)29-23(10-15-31-12-3-11-28-31)32(22)17-24(34)30-13-8-19(16-27)9-14-30/h3-7,10-11,21H,8-9,12-20H2,1-2H3;10-11,17,19-21H,4-9,12-16H2,1-3H3;3,6-7,11-12,18-19H,4-5,8-10,13-15,17H2,1-2H3/t21-;17-,19-,20+,21+;18-/m000/s1.

What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-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]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1445.82 g/mol, XLogP of 13.17, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-[(3S)-oxolan-3-yl]ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-[2-(1-oxa-7-azaspiro[3.5]nonan-7-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-(4-cyanopiperidin-1-yl)-2-oxoethyl]-7-methyl-2-(2-pyrazol-1-ylethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 164968495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).