(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C151H163Cl5N14O21 — CID 161380835

About (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 161380835) has the molecular formula C151H163Cl5N14O21 and a molecular weight of 2687.31 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 161380835
• Molecular Formula: C151H163Cl5N14O21
• Molecular Weight: 2687.31 g/mol
• Exact Mass: 2683.06
• IUPAC Name: (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OC)C(=O)C2.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCC1=NCN=N1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCN(CCO)CC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCNCC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCNCC3=O)cc1)C(=O)C2
• InChI: InChI=1S/C33H38ClN3O5.2C31H34ClN3O4.C29H29ClN4O4.C27H28ClNO4/c1-21(2)42-30-19-28-25(17-29(30)41-4)18-31(39)37(33(28)24-5-9-26(34)10-6-24)27-11-7-23(8-12-27)22(3)36-14-13-35(15-16-38)20-32(36)40;2*1-19(2)39-28-17-26-23(15-27(28)38-4)16-29(36)35(31(26)22-5-9-24(32)10-6-22)25-11-7-21(8-12-25)20(3)34-14-13-33-18-30(34)37;1-17(2)38-26-14-22-20(12-25(26)36-4)13-28(35)34(29(22)19-6-8-21(30)9-7-19)23-10-5-18(3)11-24(23)37-15-27-31-16-32-33-27;1-16(2)33-25-15-21-19(13-24(25)32-5)14-26(30)29(22-11-6-17(3)12-23(22)31-4)27(21)18-7-9-20(28)10-8-18/h5-12,17,19,21-22,33,38H,13-16,18,20H2,1-4H3;2*5-12,15,17,19-20,31,33H,13-14,16,18H2,1-4H3;5-12,14,17,29H,13,15-16H2,1-4H3;6-13,15-16,27H,14H2,1-5H3/t22-,33+;20-,31+;20-,31-;;/m110../s1
• InChIKey: VRRVNWJGSSVYBX-NLEMADDBSA-N
• XLogP: 28.08
• TPSA: 357.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2687.31
LogP ≤ 5	28.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 161380835) is (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OC)C(=O)C2.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCC1=NCN=N1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCN(CCO)CC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@@H](C)N3CCNCC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCNCC3=O)cc1)C(=O)C2.

What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is VRRVNWJGSSVYBX-NLEMADDBSA-N. The full InChI is InChI=1S/C33H38ClN3O5.2C31H34ClN3O4.C29H29ClN4O4.C27H28ClNO4/c1-21(2)42-30-19-28-25(17-29(30)41-4)18-31(39)37(33(28)24-5-9-26(34)10-6-24)27-11-7-23(8-12-27)22(3)36-14-13-35(15-16-38)20-32(36)40;2*1-19(2)39-28-17-26-23(15-27(28)38-4)16-29(36)35(31(26)22-5-9-24(32)10-6-22)25-11-7-21(8-12-25)20(3)34-14-13-33-18-30(34)37;1-17(2)38-26-14-22-20(12-25(26)36-4)13-28(35)34(29(22)19-6-8-21(30)9-7-19)23-10-5-18(3)11-24(23)37-15-27-31-16-32-33-27;1-16(2)33-25-15-21-19(13-24(25)32-5)14-26(30)29(22-11-6-17(3)12-23(22)31-4)27(21)18-7-9-20(28)10-8-18/h5-12,17,19,21-22,33,38H,13-16,18,20H2,1-4H3;2*5-12,15,17,19-20,31,33H,13-14,16,18H2,1-4H3;5-12,14,17,29H,13,15-16H2,1-4H3;6-13,15-16,27H,14H2,1-5H3/t22-,33+;20-,31+;20-,31-;;/m110../s1.

What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

(1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 2687.31 g/mol, XLogP of 28.08, 37 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-methylphenyl)-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 161380835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).