(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C121H115Cl2N11O10 — CID 161432670

About (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 161432670) has the molecular formula C121H115Cl2N11O10 and a molecular weight of 1954.22 g/mol. Its IUPAC name is (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 161432670
• Molecular Formula: C121H115Cl2N11O10
• Molecular Weight: 1954.22 g/mol
• Exact Mass: 1951.82
• IUPAC Name: (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccnc3)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccncc3)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccncc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncnc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2
• InChI: InChI=1S/C33H31N3O3.C32H30N4O3.2C28H27ClN2O2/c1-19-18-26-23(6-8-25(36-26)21-10-14-34-15-11-21)30(28(19)32(20(2)37)39-33(3,4)5)24-7-9-27-29-22(13-17-38-27)12-16-35-31(24)29;1-18-14-25-22(6-8-24(36-25)21-15-33-17-34-16-21)29(27(18)31(19(2)37)39-32(3,4)5)23-7-9-26-28-20(11-13-38-26)10-12-35-30(23)28;1-17-16-24-22(10-11-23(31-24)19-12-14-30-15-13-19)26(20-6-8-21(29)9-7-20)25(17)27(18(2)32)33-28(3,4)5;1-17-15-24-22(12-13-23(31-24)20-7-6-14-30-16-20)26(19-8-10-21(29)11-9-19)25(17)27(18(2)32)33-28(3,4)5/h6-12,14-16,18,32H,13,17H2,1-5H3;6-10,12,14-17,31H,11,13H2,1-5H3;2*6-16,27H,1-5H3/t32-;31-;2*27-/m1111/s1
• InChIKey: VYFOHFQYUOFTNH-YTXUJOOASA-N
• XLogP: 28.54
• TPSA: 265.45 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1954.22
LogP ≤ 5	28.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 161432670) is (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccnc3)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccncc3)ccc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccncc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cncnc3)ccc2c1-c1ccc2c3c(ccnc13)CCO2.

What is the InChIKey of (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is VYFOHFQYUOFTNH-YTXUJOOASA-N. The full InChI is InChI=1S/C33H31N3O3.C32H30N4O3.2C28H27ClN2O2/c1-19-18-26-23(6-8-25(36-26)21-10-14-34-15-11-21)30(28(19)32(20(2)37)39-33(3,4)5)24-7-9-27-29-22(13-17-38-27)12-16-35-31(24)29;1-18-14-25-22(6-8-24(36-25)21-15-33-17-34-16-21)29(27(18)31(19(2)37)39-32(3,4)5)23-7-9-26-28-20(11-13-38-26)10-12-35-30(23)28;1-17-16-24-22(10-11-23(31-24)19-12-14-30-15-13-19)26(20-6-8-21(29)9-7-20)25(17)27(18(2)32)33-28(3,4)5;1-17-15-24-22(12-13-23(31-24)20-7-6-14-30-16-20)26(19-8-10-21(29)11-9-19)25(17)27(18(2)32)33-28(3,4)5/h6-12,14-16,18,32H,13,17H2,1-5H3;6-10,12,14-17,31H,11,13H2,1-5H3;2*6-16,27H,1-5H3/t32-;31-;2*27-/m1111/s1.

What are the key properties of (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 1954.22 g/mol, XLogP of 28.54, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-3-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[5-(4-chlorophenyl)-7-methyl-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyridin-4-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-pyrimidin-5-ylquinolin-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 161432670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).