(3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol

C128H132Cl4N6O13 — CID 159776886

About (3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol

(3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol (PubChem CID 159776886) has the molecular formula C128H132Cl4N6O13 and a molecular weight of 2104.30 g/mol. Its IUPAC name is (3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol.

Molecular Properties

• Compound Name: (3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
• PubChem CID: 159776886
• Molecular Formula: C128H132Cl4N6O13
• Molecular Weight: 2104.30 g/mol
• Exact Mass: 2100.86
• IUPAC Name: (3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol
• SMILES: C=C(O)C(OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc(-c2ccccc2)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(C)[n+]2[O-])c1-c1ccc2c3c(ccnc13)CCO2.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2cccnc2c1-c1ccc(Cl)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(Cl)cc2nc(C)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/C30H31NO2.C29H30N2O4.C23H23Cl2NO2.C23H24ClNO3.C23H24ClNO2/c1-19-18-26-25(17-12-20(2)31-26)28(27(19)29(21(3)32)33-30(4,5)6)24-15-13-23(14-16-24)22-10-8-7-9-11-22;1-16-15-22-20(8-7-17(2)31(22)33)26(24(16)28(18(3)32)35-29(4,5)6)21-9-10-23-25-19(12-14-34-23)11-13-30-27(21)25;1-13-6-11-17-19(26-13)12-18(25)21(22(14(2)27)28-23(3,4)5)20(17)15-7-9-16(24)10-8-15;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;1-14-13-17-7-6-12-25-21(17)20(16-8-10-18(24)11-9-16)19(14)22(15(2)26)27-23(3,4)5/h7-18,29,32H,3H2,1-2,4-6H3;7-11,13,15,28,32H,3,12,14H2,1-2,4-6H3;6-12,22,27H,2H2,1,3-5H3;6-12,22H,1-5H3,(H,25,27);6-13,22,26H,2H2,1,3-5H3/t;28-;3*22-/m.1111/s1
• InChIKey: NGVYCQCPISKDHT-FKJMGBKGSA-N
• XLogP: 34.12
• TPSA: 264.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2104.30
LogP ≤ 5	34.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?

The IUPAC name of (3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol (CID 159776886) is (3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol.

What is the SMILES notation for (3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?

The canonical SMILES for (3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol is C=C(O)C(OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc(-c2ccccc2)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(C)[n+]2[O-])c1-c1ccc2c3c(ccnc13)CCO2.C=C(O)[C@@H](OC(C)(C)C)c1c(C)cc2cccnc2c1-c1ccc(Cl)cc1.C=C(O)[C@@H](OC(C)(C)C)c1c(Cl)cc2nc(C)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-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?

The InChIKey is NGVYCQCPISKDHT-FKJMGBKGSA-N. The full InChI is InChI=1S/C30H31NO2.C29H30N2O4.C23H23Cl2NO2.C23H24ClNO3.C23H24ClNO2/c1-19-18-26-25(17-12-20(2)31-26)28(27(19)29(21(3)32)33-30(4,5)6)24-15-13-23(14-16-24)22-10-8-7-9-11-22;1-16-15-22-20(8-7-17(2)31(22)33)26(24(16)28(18(3)32)35-29(4,5)6)21-9-10-23-25-19(12-14-34-23)11-13-30-27(21)25;1-13-6-11-17-19(26-13)12-18(25)21(22(14(2)27)28-23(3,4)5)20(17)15-7-9-16(24)10-8-15;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;1-14-13-17-7-6-12-25-21(17)20(16-8-10-18(24)11-9-16)19(14)22(15(2)26)27-23(3,4)5/h7-18,29,32H,3H2,1-2,4-6H3;7-11,13,15,28,32H,3,12,14H2,1-2,4-6H3;6-12,22,27H,2H2,1,3-5H3;6-12,22H,1-5H3,(H,25,27);6-13,22,26H,2H2,1,3-5H3/t;28-;3*22-/m.1111/s1.

What are the key properties of (3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol?

(3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol has a molecular weight of 2104.30 g/mol, XLogP of 34.12, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[7-chloro-5-(4-chlorophenyl)-2-methylquinolin-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-[8-(4-chlorophenyl)-6-methylquinolin-7-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)-1-oxidoquinolin-1-ium-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol;3-[2,7-dimethyl-5-(4-phenylphenyl)quinolin-6-yl]-3-[(2-methylpropan-2-yl)oxy]prop-1-en-2-ol is sourced from PubChem (CID 159776886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).