4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one

C157H164Cl5N13O23 — CID 158577713

About 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one

4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 158577713) has the molecular formula C157H164Cl5N13O23 and a molecular weight of 2778.37 g/mol. Its IUPAC name is 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 158577713
• Molecular Formula: C157H164Cl5N13O23
• Molecular Weight: 2778.37 g/mol
• Exact Mass: 2774.05
• IUPAC Name: 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one
• SMILES: CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)c3ccncc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3CCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3CCC[C@@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(N)=O)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C33H36ClN3O6.C33H36ClN3O5.C33H32ClN3O4.C31H33ClN2O4.C27H27ClN2O4/c1-5-19(2)43-29-17-26-22(14-28(29)42-4)15-30(39)37(31(26)20-6-10-23(34)11-7-20)24-12-8-21(9-13-24)33(41)36-18-25(38)16-27(36)32(40)35-3;1-5-20(2)42-29-19-26-23(17-28(29)41-4)18-30(38)37(31(26)21-8-12-24(34)13-9-21)25-14-10-22(11-15-25)33(40)36-16-6-7-27(36)32(39)35-3;1-5-21(2)41-30-20-28-24(18-29(30)40-4)19-31(38)37(32(28)22-6-10-25(34)11-7-22)27-12-8-23(9-13-27)33(39)36(3)26-14-16-35-17-15-26;1-4-20(2)38-28-19-26-23(17-27(28)37-3)18-29(35)34(30(26)21-7-11-24(32)12-8-21)25-13-9-22(10-14-25)31(36)33-15-5-6-16-33;1-4-16(2)34-24-15-22-19(13-23(24)33-3)14-25(31)30(21-11-7-18(8-12-21)27(29)32)26(22)17-5-9-20(28)10-6-17/h6-14,17,19,25,27,31,38H,5,15-16,18H2,1-4H3,(H,35,40);8-15,17,19-20,27,31H,5-7,16,18H2,1-4H3,(H,35,39);6-18,20-21,32H,5,19H2,1-4H3;7-14,17,19-20,30H,4-6,15-16,18H2,1-3H3;5-13,15-16,26H,4,14H2,1-3H3,(H2,29,32)/t19-,25+,27-,31?;20-,27-,31?;21-,32?;20-,30?;16-,26?/m11111/s1
• InChIKey: HSWDASHKJVERNK-CEVUTJMMSA-N
• XLogP: 28.70
• TPSA: 409.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2778.37
LogP ≤ 5	28.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one (CID 158577713) is 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N(C)c3ccncc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3CCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3CCC[C@@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(=O)N3C[C@@H](O)C[C@@H]3C(=O)NC)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(N)=O)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one?

The InChIKey is HSWDASHKJVERNK-CEVUTJMMSA-N. The full InChI is InChI=1S/C33H36ClN3O6.C33H36ClN3O5.C33H32ClN3O4.C31H33ClN2O4.C27H27ClN2O4/c1-5-19(2)43-29-17-26-22(14-28(29)42-4)15-30(39)37(31(26)20-6-10-23(34)11-7-20)24-12-8-21(9-13-24)33(41)36-18-25(38)16-27(36)32(40)35-3;1-5-20(2)42-29-19-26-23(17-28(29)41-4)18-30(38)37(31(26)21-8-12-24(34)13-9-21)25-14-10-22(11-15-25)33(40)36-16-6-7-27(36)32(39)35-3;1-5-21(2)41-30-20-28-24(18-29(30)40-4)19-31(38)37(32(28)22-6-10-25(34)11-7-22)27-12-8-23(9-13-27)33(39)36(3)26-14-16-35-17-15-26;1-4-20(2)38-28-19-26-23(17-27(28)37-3)18-29(35)34(30(26)21-7-11-24(32)12-8-21)25-13-9-22(10-14-25)31(36)33-15-5-6-16-33;1-4-16(2)34-24-15-22-19(13-23(24)33-3)14-25(31)30(21-11-7-18(8-12-21)27(29)32)26(22)17-5-9-20(28)10-6-17/h6-14,17,19,25,27,31,38H,5,15-16,18H2,1-4H3,(H,35,40);8-15,17,19-20,27,31H,5-7,16,18H2,1-4H3,(H,35,39);6-18,20-21,32H,5,19H2,1-4H3;7-14,17,19-20,30H,4-6,15-16,18H2,1-3H3;5-13,15-16,26H,4,14H2,1-3H3,(H2,29,32)/t19-,25+,27-,31?;20-,27-,31?;21-,32?;20-,30?;16-,26?/m11111/s1.

What are the key properties of 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one?

4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 2778.37 g/mol, XLogP of 28.70, 38 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzamide;(2R,4S)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;(2R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methyl-N-pyridin-4-ylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 158577713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).