(3S)-3-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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

C127H140Cl4N8O12 — CID 157289240

About (3S)-3-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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 157289240) has the molecular formula C127H140Cl4N8O12 and a molecular weight of 2112.37 g/mol. Its IUPAC name is (3S)-3-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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: 157289240
• Molecular Formula: C127H140Cl4N8O12
• Molecular Weight: 2112.37 g/mol
• Exact Mass: 2108.93
• IUPAC Name: (3S)-3-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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(C)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(CN(C)C)ccc2c1-c1ccc(Cl)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CNC)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2[nH]c(=O)ccc2c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H30N2O3.C26H31ClN2O2.C25H29ClN2O2.C24H26ClNO2.C23H24ClNO3/c1-16-15-22-20(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;1-16-14-22-21(13-12-20(28-22)15-29(6)7)24(18-8-10-19(27)11-9-18)23(16)25(17(2)30)31-26(3,4)5;1-15-13-21-20(12-11-19(28-21)14-27-6)23(17-7-9-18(26)10-8-17)22(15)24(16(2)29)30-25(3,4)5;1-14-13-20-19(12-7-15(2)26-20)22(17-8-10-18(25)11-9-17)21(14)23(16(3)27)28-24(4,5)6;1-13-12-18-17(10-11-19(27)25-18)21(15-6-8-16(24)9-7-15)20(13)22(14(2)26)28-23(3,4)5/h7-11,13,15,28,32H,3,12,14H2,1-2,4-6H3;8-14,25,30H,2,15H2,1,3-7H3;7-13,24,27,29H,2,14H2,1,3-6H3;7-13,23,27H,3H2,1-2,4-6H3;6-12,22H,1-5H3,(H,25,27)/t28-;25-;24-;23-;22-/m11111/s1
• InChIKey: BAPIZQWCVNICJI-NGSOPTHFSA-N
• XLogP: 33.00
• TPSA: 265.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2112.37
LogP ≤ 5	33.00
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-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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 157289240) is (3S)-3-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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(C)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(CN(C)C)ccc2c1-c1ccc(Cl)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(CNC)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2[nH]c(=O)ccc2c1-c1ccc(Cl)cc1.

What is the InChIKey of (3S)-3-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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 BAPIZQWCVNICJI-NGSOPTHFSA-N. The full InChI is InChI=1S/C29H30N2O3.C26H31ClN2O2.C25H29ClN2O2.C24H26ClNO2.C23H24ClNO3/c1-16-15-22-20(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;1-16-14-22-21(13-12-20(28-22)15-29(6)7)24(18-8-10-19(27)11-9-18)23(16)25(17(2)30)31-26(3,4)5;1-15-13-21-20(12-11-19(28-21)14-27-6)23(17-7-9-18(26)10-8-17)22(15)24(16(2)29)30-25(3,4)5;1-14-13-20-19(12-7-15(2)26-20)22(17-8-10-18(25)11-9-17)21(14)23(16(3)27)28-24(4,5)6;1-13-12-18-17(10-11-19(27)25-18)21(15-6-8-16(24)9-7-15)20(13)22(14(2)26)28-23(3,4)5/h7-11,13,15,28,32H,3,12,14H2,1-2,4-6H3;8-14,25,30H,2,15H2,1,3-7H3;7-13,24,27,29H,2,14H2,1,3-6H3;7-13,23,27H,3H2,1-2,4-6H3;6-12,22H,1-5H3,(H,25,27)/t28-;25-;24-;23-;22-/m11111/s1.

What are the key properties of (3S)-3-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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 2112.37 g/mol, XLogP of 33.00, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[5-(4-chlorophenyl)-2-[(dimethylamino)methyl]-7-methylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;(3S)-3-[5-(4-chlorophenyl)-7-methyl-2-(methylaminomethyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;5-(4-chlorophenyl)-7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-1H-quinolin-2-one;(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 157289240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).