(3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol

C133H145Cl4N7O13 — CID 162147095

About (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol

(3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol (PubChem CID 162147095) has the molecular formula C133H145Cl4N7O13 and a molecular weight of 2191.47 g/mol. Its IUPAC name is (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol.

Molecular Properties

• Compound Name: (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
• PubChem CID: 162147095
• Molecular Formula: C133H145Cl4N7O13
• Molecular Weight: 2191.47 g/mol
• Exact Mass: 2187.97
• IUPAC Name: (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
• SMILES: C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc(Cl)cc3)ccc2c1-c1ccc(Cl)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(=O)O)ccc2c1-c1ccc(Cl)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CC)ccc2c1-c1ccc(Cl)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CN(C)C)ccc2c1C1=CCCCC1
• InChI: InChI=1S/C29H27Cl2NO2.C29H30N2O3.C26H36N2O2.C25H28ClNO2.C24H24ClNO4/c1-17-16-25-23(14-15-24(32-25)19-6-10-21(30)11-7-19)27(20-8-12-22(31)13-9-20)26(17)28(18(2)33)34-29(3,4)5;1-16-15-22-20(8-7-17(2)31-22)26(24(16)28(18(3)32)34-29(4,5)6)21-9-10-23-25-19(12-14-33-23)11-13-30-27(21)25;1-17-15-22-21(14-13-20(27-22)16-28(6)7)24(19-11-9-8-10-12-19)23(17)25(18(2)29)30-26(3,4)5;1-7-19-12-13-20-21(27-19)14-15(2)22(24(16(3)28)29-25(4,5)6)23(20)17-8-10-18(26)11-9-17;1-13-12-19-17(10-11-18(26-19)23(28)29)21(15-6-8-16(25)9-7-15)20(13)22(14(2)27)30-24(3,4)5/h6-16,28,33H,2H2,1,3-5H3;7-11,13,15,28,32H,3,12,14H2,1-2,4-6H3;11,13-15,25,29H,2,8-10,12,16H2,1,3-7H3;8-14,24,28H,3,7H2,1-2,4-6H3;6-12,22,27H,2H2,1,3-5H3,(H,28,29)/t2*28-;25-;24-;22-/m11111/s1
• InChIKey: ZKRVYKIJUWJJHO-WPGUTTOHSA-N
• XLogP: 36.38
• TPSA: 274.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2191.47
LogP ≤ 5	36.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?

The IUPAC name of (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol (CID 162147095) is (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol.

What is the SMILES notation for (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?

The canonical SMILES for (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol is C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc(Cl)cc3)ccc2c1-c1ccc(Cl)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C(=O)O)ccc2c1-c1ccc(Cl)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc2c3c(ccnc13)CCO2.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CC)ccc2c1-c1ccc(Cl)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CN(C)C)ccc2c1C1=CCCCC1.

What is the InChIKey of (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?

The InChIKey is ZKRVYKIJUWJJHO-WPGUTTOHSA-N. The full InChI is InChI=1S/C29H27Cl2NO2.C29H30N2O3.C26H36N2O2.C25H28ClNO2.C24H24ClNO4/c1-17-16-25-23(14-15-24(32-25)19-6-10-21(30)11-7-19)27(20-8-12-22(31)13-9-20)26(17)28(18(2)33)34-29(3,4)5;1-16-15-22-20(8-7-17(2)31-22)26(24(16)28(18(3)32)34-29(4,5)6)21-9-10-23-25-19(12-14-33-23)11-13-30-27(21)25;1-17-15-22-21(14-13-20(27-22)16-28(6)7)24(19-11-9-8-10-12-19)23(17)25(18(2)29)30-26(3,4)5;1-7-19-12-13-20-21(27-19)14-15(2)22(24(16(3)28)29-25(4,5)6)23(20)17-8-10-18(26)11-9-17;1-13-12-19-17(10-11-18(26-19)23(28)29)21(15-6-8-16(25)9-7-15)20(13)22(14(2)27)30-24(3,4)5/h6-16,28,33H,2H2,1,3-5H3;7-11,13,15,28,32H,3,12,14H2,1-2,4-6H3;11,13-15,25,29H,2,8-10,12,16H2,1,3-7H3;8-14,24,28H,3,7H2,1-2,4-6H3;6-12,22,27H,2H2,1,3-5H3,(H,28,29)/t2*28-;25-;24-;22-/m11111/s1.

What are the key properties of (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?

(3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol has a molecular weight of 2191.47 g/mol, XLogP of 36.38, 25 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2,5-bis(4-chlorophenyl)-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2-ethyl-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-6-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxy]prop-2-enyl]-7-methylquinoline-2-carboxylic acid;(3S)-3-[5-(cyclohexen-1-yl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[2,7-dimethyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol is sourced from PubChem (CID 162147095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).