1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C112H134Cl4F2N18O13S2 — CID 158329787

About 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 158329787) has the molecular formula C112H134Cl4F2N18O13S2 and a molecular weight of 2184.36 g/mol. Its IUPAC name is 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 158329787
• Molecular Formula: C112H134Cl4F2N18O13S2
• Molecular Weight: 2184.36 g/mol
• Exact Mass: 2180.85
• IUPAC Name: 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CCC(F)(F)CC1.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CCS(=O)(=O)CC1.COc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1CC1CCCCC1.COc1nc2ccc(C(O)(c3cncn3C)C3CCN(S(C)(=O)=O)CC3)cc2c(Cl)c1CC1CCCCC1
• InChI: InChI=1S/C29H37ClN4O3.C28H30ClF2N5O2.C28H37ClN4O4S.C27H30ClN5O4S/c1-19(35)34-13-11-21(12-14-34)29(36,26-17-31-18-33(26)2)22-9-10-25-23(16-22)27(30)24(28(32-25)37-3)15-20-7-5-4-6-8-20;1-16-5-7-22(17(2)33-16)28(37,24-15-32-35-36(24)3)19-6-8-23-20(14-19)25(29)21(26(34-23)38-4)13-18-9-11-27(30,31)12-10-18;1-32-18-30-17-25(32)28(34,20-11-13-33(14-12-20)38(3,35)36)21-9-10-24-22(16-21)26(29)23(27(31-24)37-2)15-19-7-5-4-6-8-19;1-16-5-7-22(17(2)30-16)27(34,24-15-29-32-33(24)3)19-6-8-23-20(14-19)25(28)21(26(31-23)37-4)13-18-9-11-38(35,36)12-10-18/h9-10,16-18,20-21,36H,4-8,11-15H2,1-3H3;5-8,14-15,18,37H,9-13H2,1-4H3;9-10,16-20,34H,4-8,11-15H2,1-3H3;5-8,14-15,18,34H,9-13H2,1-4H3
• InChIKey: GPWAEKNDKUOBNZ-UHFFFAOYSA-N
• XLogP: 19.29
• TPSA: 384.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2184.36
LogP ≤ 5	19.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 158329787) is 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CCC(F)(F)CC1.COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC1CCS(=O)(=O)CC1.COc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(C)=O)CC3)cc2c(Cl)c1CC1CCCCC1.COc1nc2ccc(C(O)(c3cncn3C)C3CCN(S(C)(=O)=O)CC3)cc2c(Cl)c1CC1CCCCC1.

What is the InChIKey of 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is GPWAEKNDKUOBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O3.C28H30ClF2N5O2.C28H37ClN4O4S.C27H30ClN5O4S/c1-19(35)34-13-11-21(12-14-34)29(36,26-17-31-18-33(26)2)22-9-10-25-23(16-22)27(30)24(28(32-25)37-3)15-20-7-5-4-6-8-20;1-16-5-7-22(17(2)33-16)28(37,24-15-32-35-36(24)3)19-6-8-23-20(14-19)25(29)21(26(34-23)38-4)13-18-9-11-27(30,31)12-10-18;1-32-18-30-17-25(32)28(34,20-11-13-33(14-12-20)38(3,35)36)21-9-10-24-22(16-21)26(29)23(27(31-24)37-2)15-19-7-5-4-6-8-19;1-16-5-7-22(17(2)30-16)27(34,24-15-29-32-33(24)3)19-6-8-23-20(14-19)25(28)21(26(31-23)37-4)13-18-9-11-38(35,36)12-10-18/h9-10,16-18,20-21,36H,4-8,11-15H2,1-3H3;5-8,14-15,18,37H,9-13H2,1-4H3;9-10,16-20,34H,4-8,11-15H2,1-3H3;5-8,14-15,18,34H,9-13H2,1-4H3.

What are the key properties of 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 2184.36 g/mol, XLogP of 19.29, 25 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidin-1-yl]ethanone;[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-(3-methylimidazol-4-yl)-(1-methylsulfonylpiperidin-4-yl)methanol;[4-chloro-3-[(4,4-difluorocyclohexyl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol;[4-chloro-3-[(1,1-dioxothian-4-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 158329787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).