N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C147H151Cl5N14O19 — CID 161004779

About N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 161004779) has the molecular formula C147H151Cl5N14O19 and a molecular weight of 2595.17 g/mol. Its IUPAC name is N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 161004779
• Molecular Formula: C147H151Cl5N14O19
• Molecular Weight: 2595.17 g/mol
• Exact Mass: 2590.97
• IUPAC Name: N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(-c3cn[nH]c3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N3CCCC3=O)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NC(C)=O)cc1)C2c1ccc(Cl)cc1.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)N3CCNCC3=O)cc1)C(=O)C2
• InChI: InChI=1S/C31H34ClN3O4.C30H31ClN2O4.C29H29ClN4O4.C29H28ClN3O3.C28H29ClN2O4/c1-19(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;1-4-19(2)37-27-18-25-21(16-26(27)36-3)17-29(35)33(30(25)20-7-9-22(31)10-8-20)24-13-11-23(12-14-24)32-15-5-6-28(32)34;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;1-4-18(2)36-27-15-25-21(13-26(27)35-3)14-28(34)33(29(25)20-5-9-23(30)10-6-20)24-11-7-19(8-12-24)22-16-31-32-17-22;1-5-17(2)35-26-16-24-20(14-25(26)34-4)15-27(33)31(28(24)19-6-8-21(29)9-7-19)23-12-10-22(11-13-23)30-18(3)32/h5-12,15,17,19-20,31,33H,13-14,16,18H2,1-4H3;7-14,16,18-19,30H,4-6,15,17H2,1-3H3;5-12,14,17,29H,13,15-16H2,1-4H3;5-13,15-18,29H,4,14H2,1-3H3,(H,31,32);6-14,16-17,28H,5,15H2,1-4H3,(H,30,32)/t20-,31+;19-,30?;;18-,29?;17-,28?/m11.11/s1
• InChIKey: TWIYTXAUZATZRF-SOZIFJBFSA-N
• XLogP: 30.72
• TPSA: 350.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2595.17
LogP ≤ 5	30.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 161004779) is N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(-c3cn[nH]c3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N3CCCC3=O)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(NC(C)=O)cc1)C2c1ccc(Cl)cc1.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)N3CCNCC3=O)cc1)C(=O)C2.

What is the InChIKey of N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is TWIYTXAUZATZRF-SOZIFJBFSA-N. The full InChI is InChI=1S/C31H34ClN3O4.C30H31ClN2O4.C29H29ClN4O4.C29H28ClN3O3.C28H29ClN2O4/c1-19(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;1-4-19(2)37-27-18-25-21(16-26(27)36-3)17-29(35)33(30(25)20-7-9-22(31)10-8-20)24-13-11-23(12-14-24)32-15-5-6-28(32)34;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;1-4-18(2)36-27-15-25-21(13-26(27)35-3)14-28(34)33(29(25)20-5-9-23(30)10-6-20)24-11-7-19(8-12-24)22-16-31-32-17-22;1-5-17(2)35-26-16-24-20(14-25(26)34-4)15-27(33)31(28(24)19-6-8-21(29)9-7-19)23-12-10-22(11-13-23)30-18(3)32/h5-12,15,17,19-20,31,33H,13-14,16,18H2,1-4H3;7-14,16,18-19,30H,4-6,15,17H2,1-3H3;5-12,14,17,29H,13,15-16H2,1-4H3;5-13,15-18,29H,4,14H2,1-3H3,(H,31,32);6-14,16-17,28H,5,15H2,1-4H3,(H,30,32)/t20-,31+;19-,30?;;18-,29?;17-,28?/m11.11/s1.

What are the key properties of N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 2595.17 g/mol, XLogP of 30.72, 36 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-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-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 161004779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).