7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-[ethyl(methyl)amino]phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chloro-N-methylbenzamide;2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one

C153H173Cl7N12O22 — CID 162263375

About 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-[ethyl(methyl)amino]phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chloro-N-methylbenzamide;2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-[ethyl(methyl)amino]phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chloro-N-methylbenzamide;2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one (PubChem CID 162263375) has the molecular formula C153H173Cl7N12O22 and a molecular weight of 2780.30 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-[ethyl(methyl)amino]phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chloro-N-methylbenzamide;2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-[ethyl(methyl)amino]phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chloro-N-methylbenzamide;2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one
• PubChem CID: 162263375
• Molecular Formula: C153H173Cl7N12O22
• Molecular Weight: 2780.30 g/mol
• Exact Mass: 2775.06
• IUPAC Name: 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-[ethyl(methyl)amino]phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chloro-N-methylbenzamide;2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one
• SMILES: CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1OCCCN1CCOCC1)C(=O)C2.CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1OCCN1CCOCC1)C(=O)C2.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1C(=O)NC.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1N(C)CC.COc1ccc(N2C(=O)Cc3cc(OCCN4CCOCC4)c(OC)cc3C2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C32H36Cl2N2O5.C31H34Cl2N2O5.C31H38ClN3O3.C30H34ClN3O4.C29H31ClN2O5/c1-3-39-29-18-23-19-31(37)36(32(22-6-8-24(33)9-7-22)26(23)21-30(29)40-4-2)27-20-25(34)10-11-28(27)41-15-5-12-35-13-16-38-17-14-35;1-3-38-28-17-22-18-30(36)35(31(21-5-7-23(32)8-6-21)25(22)20-29(28)39-4-2)26-19-24(33)9-10-27(26)40-16-13-34-11-14-37-15-12-34;1-8-20(3)38-29-19-26-21(16-28(29)37-7)17-30(36)35(24-13-11-23(12-14-24)33(4)5)31(26)25-15-10-22(32)18-27(25)34(6)9-2;1-7-18(2)38-27-17-24-19(14-26(27)37-6)15-28(35)34(22-11-9-21(10-12-22)33(4)5)29(24)23-13-8-20(31)16-25(23)30(36)32-3;1-34-24-9-7-23(8-10-24)32-28(33)18-21-17-27(37-16-13-31-11-14-36-15-12-31)26(35-2)19-25(21)29(32)20-3-5-22(30)6-4-20/h6-11,18,20-21,32H,3-5,12-17,19H2,1-2H3;5-10,17,19-20,31H,3-4,11-16,18H2,1-2H3;10-16,18-20,31H,8-9,17H2,1-7H3;8-14,16-18,29H,7,15H2,1-6H3,(H,32,36);3-10,17,19,29H,11-16,18H2,1-2H3/t;;20-,31?;18-,29?;/m..11./s1
• InChIKey: ZZOILYZJZDMYPK-OMKDWGSRSA-N
• XLogP: 29.85
• TPSA: 297.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2780.30
LogP ≤ 5	29.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-[ethyl(methyl)amino]phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chloro-N-methylbenzamide;2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one (CID 162263375) is 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-[ethyl(methyl)amino]phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chloro-N-methylbenzamide;2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one.

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

The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-[ethyl(methyl)amino]phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chloro-N-methylbenzamide;2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1OCCCN1CCOCC1)C(=O)C2.CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1OCCN1CCOCC1)C(=O)C2.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1C(=O)NC.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1N(C)CC.COc1ccc(N2C(=O)Cc3cc(OCCN4CCOCC4)c(OC)cc3C2c2ccc(Cl)cc2)cc1.

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

The InChIKey is ZZOILYZJZDMYPK-OMKDWGSRSA-N. The full InChI is InChI=1S/C32H36Cl2N2O5.C31H34Cl2N2O5.C31H38ClN3O3.C30H34ClN3O4.C29H31ClN2O5/c1-3-39-29-18-23-19-31(37)36(32(22-6-8-24(33)9-7-22)26(23)21-30(29)40-4-2)27-20-25(34)10-11-28(27)41-15-5-12-35-13-16-38-17-14-35;1-3-38-28-17-22-18-30(36)35(31(21-5-7-23(32)8-6-21)25(22)20-29(28)39-4-2)26-19-24(33)9-10-27(26)40-16-13-34-11-14-37-15-12-34;1-8-20(3)38-29-19-26-21(16-28(29)37-7)17-30(36)35(24-13-11-23(12-14-24)33(4)5)31(26)25-15-10-22(32)18-27(25)34(6)9-2;1-7-18(2)38-27-17-24-19(14-26(27)37-6)15-28(35)34(22-11-9-21(10-12-22)33(4)5)29(24)23-13-8-20(31)16-25(23)30(36)32-3;1-34-24-9-7-23(8-10-24)32-28(33)18-21-17-27(37-16-13-31-11-14-36-15-12-31)26(35-2)19-25(21)29(32)20-3-5-22(30)6-4-20/h6-11,18,20-21,32H,3-5,12-17,19H2,1-2H3;5-10,17,19-20,31H,3-4,11-16,18H2,1-2H3;10-16,18-20,31H,8-9,17H2,1-7H3;8-14,16-18,29H,7,15H2,1-6H3,(H,32,36);3-10,17,19,29H,11-16,18H2,1-2H3/t;;20-,31?;18-,29?;/m..11./s1.

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

7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-[ethyl(methyl)amino]phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chloro-N-methylbenzamide;2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one has a molecular weight of 2780.30 g/mol, XLogP of 29.85, 46 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-butan-2-yl]oxy-1-[4-chloro-2-[ethyl(methyl)amino]phenyl]-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;2-[7-[(2R)-butan-2-yl]oxy-2-[4-(dimethylamino)phenyl]-6-methoxy-3-oxo-1,4-dihydroisoquinolin-1-yl]-5-chloro-N-methylbenzamide;2-[5-chloro-2-(2-morpholin-4-ylethoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;2-[5-chloro-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(4-chlorophenyl)-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-6-(2-morpholin-4-ylethoxy)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 162263375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).