(1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide

C141H146Cl3N11O17S — CID 158018133

About (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide

(1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide (PubChem CID 158018133) has the molecular formula C141H146Cl3N11O17S and a molecular weight of 2405.20 g/mol. Its IUPAC name is (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide
• PubChem CID: 158018133
• Molecular Formula: C141H146Cl3N11O17S
• Molecular Weight: 2405.20 g/mol
• Exact Mass: 2401.97
• IUPAC Name: (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide
• SMILES: CC(=O)Nc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(NS(C)(=O)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Nc3ccc(Cl)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.COc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1
• InChI: InChI=1S/C34H32ClN3O3.C30H31N3O4.C29H31N3O5S.C24H26ClNO3.C24H26ClNO2/c1-19-18-26-24(11-13-28(38-26)37-23-8-6-22(35)7-9-23)31(29(19)33(20(2)39)41-34(3,4)5)25-10-12-27-30-21(15-17-40-27)14-16-36-32(25)30;1-16-15-22-20(8-10-24(33-22)32-18(3)35)27(25(16)29(17(2)34)37-30(4,5)6)21-7-9-23-26-19(12-14-36-23)11-13-31-28(21)26;1-16-15-21-19(8-10-23(31-21)32-38(6,34)35)26(24(16)28(17(2)33)37-29(3,4)5)20-7-9-22-25-18(12-14-36-22)11-13-30-27(20)25;1-14-13-19-18(11-12-20(26-19)28-6)22(16-7-9-17(25)10-8-16)21(14)23(15(2)27)29-24(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/h6-14,16,18,33H,15,17H2,1-5H3,(H,37,38);7-11,13,15,29H,12,14H2,1-6H3,(H,32,33,35);7-11,13,15,28H,12,14H2,1-6H3,(H,31,32);7-13,23H,1-6H3;7-13,23H,1-6H3/t33-;29-;28-;2*23-/m11111/s1
• InChIKey: FFSOUQOMKVDVQW-OACVMROASA-N
• XLogP: 33.08
• TPSA: 358.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2405.20
LogP ≤ 5	33.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide?

The IUPAC name of (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide (CID 158018133) is (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide.

What is the SMILES notation for (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide?

The canonical SMILES for (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide is CC(=O)Nc1ccc2c(-c3ccc4c5c(ccnc35)CCO4)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(C)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(NS(C)(=O)=O)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(Nc3ccc(Cl)cc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.COc1ccc2c(-c3ccc(Cl)cc3)c([C@H](OC(C)(C)C)C(C)=O)c(C)cc2n1.

What is the InChIKey of (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide?

The InChIKey is FFSOUQOMKVDVQW-OACVMROASA-N. The full InChI is InChI=1S/C34H32ClN3O3.C30H31N3O4.C29H31N3O5S.C24H26ClNO3.C24H26ClNO2/c1-19-18-26-24(11-13-28(38-26)37-23-8-6-22(35)7-9-23)31(29(19)33(20(2)39)41-34(3,4)5)25-10-12-27-30-21(15-17-40-27)14-16-36-32(25)30;1-16-15-22-20(8-10-24(33-22)32-18(3)35)27(25(16)29(17(2)34)37-30(4,5)6)21-7-9-23-26-19(12-14-36-23)11-13-31-28(21)26;1-16-15-21-19(8-10-23(31-21)32-38(6,34)35)26(24(16)28(17(2)33)37-29(3,4)5)20-7-9-22-25-18(12-14-36-22)11-13-30-27(20)25;1-14-13-19-18(11-12-20(26-19)28-6)22(16-7-9-17(25)10-8-16)21(14)23(15(2)27)29-24(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/h6-14,16,18,33H,15,17H2,1-5H3,(H,37,38);7-11,13,15,29H,12,14H2,1-6H3,(H,32,33,35);7-11,13,15,28H,12,14H2,1-6H3,(H,31,32);7-13,23H,1-6H3;7-13,23H,1-6H3/t33-;29-;28-;2*23-/m11111/s1.

What are the key properties of (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide?

(1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide has a molecular weight of 2405.20 g/mol, XLogP of 33.08, 26 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[2-(4-chloroanilino)-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-2-methoxy-7-methylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]acetamide;N-[7-methyl-6-[(1S)-1-[(2-methylpropan-2-yl)oxy]-2-oxopropyl]-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-2-yl]methanesulfonamide is sourced from PubChem (CID 158018133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).