methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C112H147ClN14O16 — CID 159561406

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 159561406) has the molecular formula C112H147ClN14O16 and a molecular weight of 1980.94 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 159561406
• Molecular Formula: C112H147ClN14O16
• Molecular Weight: 1980.94 g/mol
• Exact Mass: 1979.08
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc([C@@H](O)Cc4ccccc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)C4CCCCCC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)CC4CCCC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)Cn4cc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H35N3O4.C29H41N3O4.C28H39N3O4.C26H32ClN5O4/c1-18-12-13-23-24(31(18)29(35)36-3)14-15-25-27(23)30-28(26(34)16-20-8-5-4-6-9-20)32(25)22-11-7-10-21(17-22)19(2)33;1-18-13-14-23-24(31(18)29(35)36-3)15-16-25-26(23)30-28(27(34)20-9-6-4-5-7-10-20)32(25)22-12-8-11-21(17-22)19(2)33;1-17-11-12-22-23(30(17)28(34)35-3)13-14-24-26(22)29-27(25(33)15-19-7-4-5-8-19)31(24)21-10-6-9-20(16-21)18(2)32;1-15-7-8-20-21(31(15)26(35)36-3)9-10-22-24(20)29-25(23(34)14-30-13-18(27)12-28-30)32(22)19-6-4-5-17(11-19)16(2)33/h4-6,8-9,14-15,18,21-22,26,34H,7,10-13,16-17H2,1-3H3;15-16,18,20-22,27,34H,4-14,17H2,1-3H3;13-14,17,19-21,25,33H,4-12,15-16H2,1-3H3;9-10,12-13,15,17,19,23,34H,4-8,11,14H2,1-3H3/t18-,21+,22+,26-;18-,21+,22+,27+;17-,20+,21+,25+;15-,17+,19+,23+/m0000/s1
• InChIKey: MGQZVZVGGGDDLR-PWTBVTSQSA-N
• XLogP: 22.53
• TPSA: 356.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1980.94
LogP ≤ 5	22.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

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-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 159561406) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-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]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@@H](O)Cc4ccccc4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)C4CCCCCC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)CC4CCCC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)Cn4cc(Cl)cn4)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]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is MGQZVZVGGGDDLR-PWTBVTSQSA-N. The full InChI is InChI=1S/C29H35N3O4.C29H41N3O4.C28H39N3O4.C26H32ClN5O4/c1-18-12-13-23-24(31(18)29(35)36-3)14-15-25-27(23)30-28(26(34)16-20-8-5-4-6-9-20)32(25)22-11-7-10-21(17-22)19(2)33;1-18-13-14-23-24(31(18)29(35)36-3)15-16-25-26(23)30-28(27(34)20-9-6-4-5-7-10-20)32(25)22-12-8-11-21(17-22)19(2)33;1-17-11-12-22-23(30(17)28(34)35-3)13-14-24-26(22)29-27(25(33)15-19-7-4-5-8-19)31(24)21-10-6-9-20(16-21)18(2)32;1-15-7-8-20-21(31(15)26(35)36-3)9-10-22-24(20)29-25(23(34)14-30-13-18(27)12-28-30)32(22)19-6-4-5-17(11-19)16(2)33/h4-6,8-9,14-15,18,21-22,26,34H,7,10-13,16-17H2,1-3H3;15-16,18,20-22,27,34H,4-14,17H2,1-3H3;13-14,17,19-21,25,33H,4-12,15-16H2,1-3H3;9-10,12-13,15,17,19,23,34H,4-8,11,14H2,1-3H3/t18-,21+,22+,26-;18-,21+,22+,27+;17-,20+,21+,25+;15-,17+,19+,23+/m0000/s1.

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

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1980.94 g/mol, XLogP of 22.53, 19 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4-chloropyrazol-1-yl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-cycloheptyl(hydroxy)methyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-cyclopentyl-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-1-hydroxy-2-phenylethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 159561406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).