1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

C150H169Cl5N12O21 — CID 158528184

About 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one

1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (PubChem CID 158528184) has the molecular formula C150H169Cl5N12O21 and a molecular weight of 2653.33 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
• PubChem CID: 158528184
• Molecular Formula: C150H169Cl5N12O21
• Molecular Weight: 2653.33 g/mol
• Exact Mass: 2649.10
• IUPAC Name: 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
• SMILES: CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1CC(C)=O)N(c1ccc(OC)cc1)C(=O)C2.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CC(N)=O.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CN.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CNC(C)=O.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N3CCOCC3)cc1OC)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C31H36ClN3O4.C31H35ClN2O5.C30H34ClN3O4.C29H34ClN3O3.C29H30ClNO5/c1-7-19(2)39-29-17-27-21(15-28(29)38-6)16-30(37)35(25-11-9-24(10-12-25)34(4)5)31(27)26-13-8-23(32)14-22(26)18-33-20(3)36;1-5-20(2)39-29-19-25-22(16-28(29)37-4)17-30(35)34(31(25)21-6-8-23(32)9-7-21)26-11-10-24(18-27(26)36-3)33-12-14-38-15-13-33;1-6-18(2)38-27-17-25-20(14-26(27)37-5)16-29(36)34(23-10-8-22(9-11-23)33(3)4)30(25)24-12-7-21(31)13-19(24)15-28(32)35;1-6-18(2)36-27-16-25-19(14-26(27)35-5)15-28(34)33(23-10-8-22(9-11-23)32(3)4)29(25)24-12-7-21(30)13-20(24)17-31;1-5-35-26-15-20-16-28(33)31(22-8-10-23(34-4)11-9-22)29(25(20)17-27(26)36-6-2)24-12-7-21(30)14-19(24)13-18(3)32/h8-15,17,19,31H,7,16,18H2,1-6H3,(H,33,36);6-11,16,18-20,31H,5,12-15,17H2,1-4H3;7-14,17-18,30H,6,15-16H2,1-5H3,(H2,32,35);7-14,16,18,29H,6,15,17,31H2,1-5H3;7-12,14-15,17,29H,5-6,13,16H2,1-4H3/t19-,31?;20-,31?;18-,30?;18-,29?;/m1111./s1
• InChIKey: HNARXPNARXHLSS-VLWGGJDESA-N
• XLogP: 28.94
• TPSA: 349.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2653.33
LogP ≤ 5	28.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one (CID 158528184) is 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1CC(C)=O)N(c1ccc(OC)cc1)C(=O)C2.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CC(N)=O.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CN.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1CNC(C)=O.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N3CCOCC3)cc1OC)C2c1ccc(Cl)cc1.

What is the InChIKey of 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?

The InChIKey is HNARXPNARXHLSS-VLWGGJDESA-N. The full InChI is InChI=1S/C31H36ClN3O4.C31H35ClN2O5.C30H34ClN3O4.C29H34ClN3O3.C29H30ClNO5/c1-7-19(2)39-29-17-27-21(15-28(29)38-6)16-30(37)35(25-11-9-24(10-12-25)34(4)5)31(27)26-13-8-23(32)14-22(26)18-33-20(3)36;1-5-20(2)39-29-19-25-22(16-28(29)37-4)17-30(35)34(31(25)21-6-8-23(32)9-7-21)26-11-10-24(18-27(26)36-3)33-12-14-38-15-13-33;1-6-18(2)38-27-17-25-20(14-26(27)37-5)16-29(36)34(23-10-8-22(9-11-23)33(3)4)30(25)24-12-7-21(31)13-19(24)15-28(32)35;1-6-18(2)36-27-16-25-19(14-26(27)35-5)15-28(34)33(23-10-8-22(9-11-23)32(3)4)29(25)24-12-7-21(30)13-20(24)17-31;1-5-35-26-15-20-16-28(33)31(22-8-10-23(34-4)11-9-22)29(25(20)17-27(26)36-6-2)24-12-7-21(30)14-19(24)13-18(3)32/h8-15,17,19,31H,7,16,18H2,1-6H3,(H,33,36);6-11,16,18-20,31H,5,12-15,17H2,1-4H3;7-14,17-18,30H,6,15-16H2,1-5H3,(H2,32,35);7-14,16,18,29H,6,15,17,31H2,1-5H3;7-12,14-15,17,29H,5-6,13,16H2,1-4H3/t19-,31?;20-,31?;18-,30?;18-,29?;/m1111./s1.

What are the key properties of 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one?

1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one has a molecular weight of 2653.33 g/mol, XLogP of 28.94, 43 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(aminomethyl)-4-chlorophenyl]-7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(2-methoxy-4-morpholin-4-ylphenyl)-1,4-dihydroisoquinolin-3-one;2-[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]acetamide;N-[[2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chlorophenyl]methyl]acetamide;1-[4-chloro-2-(2-oxopropyl)phenyl]-6,7-diethoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 158528184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).