Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C₁₁₀H₁₃₉Cl₂F₄N₁₅O₁₆ — CID 159986049

About Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 159986049) has the molecular formula C₁₁₀H₁₃₉Cl₂F₄N₁₅O₁₆ and a molecular weight of 2074.31 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-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-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• PubChem CID: 159986049
• Molecular Formula: C₁₁₀H₁₃₉Cl₂F₄N₁₅O₁₆
• Molecular Weight: 2074.31 g/mol
• Exact Mass: 2071.98
• IUPAC Name: methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
• SMILES: COC(=O)N1c2ccc3c(nc([C@@H](O)Cn4cc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)C4CCC(F)(F)CC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)CC4CCC(F)(F)CC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C29H39F2N3O4.C28H37F2N3O4.C27H31ClN4O4.C26H32ClN5O4/c1-17-7-8-22-23(33(17)28(37)38-3)9-10-24-26(22)32-27(25(36)15-19-11-13-29(30,31)14-12-19)34(24)21-6-4-5-20(16-21)18(2)35;1-16-7-8-21-22(32(16)27(36)37-3)9-10-23-24(21)31-26(25(35)18-11-13-28(29,30)14-12-18)33(23)20-6-4-5-19(15-20)17(2)34;1-15-7-9-20-22(31(15)27(35)36-3)11-12-23-24(20)30-26(25(34)21-10-8-18(28)14-29-21)32(23)19-6-4-5-17(13-19)16(2)33;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/h9-10,17,19-21,25,36H,4-8,11-16H2,1-3H3;9-10,16,18-20,25,35H,4-8,11-15H2,1-3H3;8,10-12,14-15,17,19,25,34H,4-7,9,13H2,1-3H3;9-10,12-13,15,17,19,23,34H,4-8,11,14H2,1-3H3/t17-,20+,21+,25+;16-,19+,20+,25+;15-,17+,19+,25+;15-,17+,19+,23-/m0000/s1
• InChIKey: OGIRHCGGACZGEU-VHUDUJSVSA-N
• XLogP: 22.88
• TPSA: 369.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2074.31
LogP ≤ 5	22.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-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-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 159986049) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-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-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-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-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc([C@@H](O)Cn4cc(Cl)cn4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)C4CCC(F)(F)CC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)CC4CCC(F)(F)CC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc([C@H](O)c4ccc(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-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

The InChIKey is OGIRHCGGACZGEU-VHUDUJSVSA-N. The full InChI is InChI=1S/C29H39F2N3O4.C28H37F2N3O4.C27H31ClN4O4.C26H32ClN5O4/c1-17-7-8-22-23(33(17)28(37)38-3)9-10-24-26(22)32-27(25(36)15-19-11-13-29(30,31)14-12-19)34(24)21-6-4-5-20(16-21)18(2)35;1-16-7-8-21-22(32(16)27(36)37-3)9-10-23-24(21)31-26(25(35)18-11-13-28(29,30)14-12-18)33(23)20-6-4-5-19(15-20)17(2)34;1-15-7-9-20-22(31(15)27(35)36-3)11-12-23-24(20)30-26(25(34)21-10-8-18(28)14-29-21)32(23)19-6-4-5-17(13-19)16(2)33;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/h9-10,17,19-21,25,36H,4-8,11-16H2,1-3H3;9-10,16,18-20,25,35H,4-8,11-15H2,1-3H3;8,10-12,14-15,17,19,25,34H,4-7,9,13H2,1-3H3;9-10,12-13,15,17,19,23,34H,4-8,11,14H2,1-3H3/t17-,20+,21+,25+;16-,19+,20+,25+;15-,17+,19+,25+;15-,17+,19+,23-/m0000/s1.

What are the key properties of Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?

Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 2074.31 g/mol, XLogP of 22.88, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1S)-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)-(5-chloro-2-pyridinyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(1R)-2-(4,4-difluorocyclohexyl)-1-hydroxyethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-2-[(R)-(4,4-difluorocyclohexyl)-hydroxymethyl]-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 159986049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159986049 — identifiers, structure, computed properties (public domain)

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