1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C171H209Cl5N14O21S — CID 159254619

About 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 159254619) has the molecular formula C171H209Cl5N14O21S and a molecular weight of 3005.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 159254619
• Molecular Formula: C171H209Cl5N14O21S
• Molecular Weight: 3005.96 g/mol
• Exact Mass: 3001.39
• IUPAC Name: 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCCN(C)C)C(=O)C2.CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCN1CCOCC1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)C(=O)N3CCC(N(C)C)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)CN3CCC(N(C)C)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(S(C)(=O)=O)CC4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C38H49ClN4O5S.C35H42ClN3O4.C35H44ClN3O3.C32H37ClN2O5.C31H37ClN2O4/c1-26(2)48-36-24-34-29(22-35(36)47-4)23-37(44)43(38(34)28-8-10-30(39)11-9-28)33-16-14-31(15-17-33)40(3)25-27-6-12-32(13-7-27)41-18-20-42(21-19-41)49(5,45)46;1-22(2)43-32-21-30-26(19-31(32)42-6)20-33(40)39(34(30)25-7-11-27(36)12-8-25)29-13-9-24(10-14-29)23(3)35(41)38-17-15-28(16-18-38)37(4)5;1-23(2)42-33-21-31-27(19-32(33)41-6)20-34(40)39(35(31)26-7-11-28(36)12-8-26)30-13-9-25(10-14-30)24(3)22-38-17-15-29(16-18-38)37(4)5;1-4-38-29-19-24-20-31(36)35(32(23-7-9-25(33)10-8-23)26(24)21-30(29)39-5-2)27-11-6-22(3)18-28(27)40-17-14-34-12-15-37-16-13-34;1-6-36-28-18-23-19-30(35)34(26-14-9-21(3)17-27(26)38-16-8-15-33(4)5)31(22-10-12-24(32)13-11-22)25(23)20-29(28)37-7-2/h8-11,14-17,22,24,26-27,32,38H,6-7,12-13,18-21,23,25H2,1-5H3;7-14,19,21-23,28,34H,15-18,20H2,1-6H3;7-14,19,21,23-24,29,35H,15-18,20,22H2,1-6H3;6-11,18-19,21,32H,4-5,12-17,20H2,1-3H3;9-14,17-18,20,31H,6-8,15-16,19H2,1-5H3/t27?,32?,38-;23?,34-;24?,35-;;/m000../s1
• InChIKey: KVSRATOQNRMGCO-SXKCQQLUSA-N
• XLogP: 32.09
• TPSA: 301.91 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 48
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3005.96
LogP ≤ 5	32.09
H-Bond Donors ≤ 5	0
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 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 159254619) is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCCN(C)C)C(=O)C2.CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCN1CCOCC1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)C(=O)N3CCC(N(C)C)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)CN3CCC(N(C)C)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(S(C)(=O)=O)CC4)CC3)cc1)C(=O)C2.

What is the InChIKey of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is KVSRATOQNRMGCO-SXKCQQLUSA-N. The full InChI is InChI=1S/C38H49ClN4O5S.C35H42ClN3O4.C35H44ClN3O3.C32H37ClN2O5.C31H37ClN2O4/c1-26(2)48-36-24-34-29(22-35(36)47-4)23-37(44)43(38(34)28-8-10-30(39)11-9-28)33-16-14-31(15-17-33)40(3)25-27-6-12-32(13-7-27)41-18-20-42(21-19-41)49(5,45)46;1-22(2)43-32-21-30-26(19-31(32)42-6)20-33(40)39(34(30)25-7-11-27(36)12-8-25)29-13-9-24(10-14-29)23(3)35(41)38-17-15-28(16-18-38)37(4)5;1-23(2)42-33-21-31-27(19-32(33)41-6)20-34(40)39(35(31)26-7-11-28(36)12-8-26)30-13-9-25(10-14-30)24(3)22-38-17-15-29(16-18-38)37(4)5;1-4-38-29-19-24-20-31(36)35(32(23-7-9-25(33)10-8-23)26(24)21-30(29)39-5-2)27-11-6-22(3)18-28(27)40-17-14-34-12-15-37-16-13-34;1-6-36-28-18-23-19-30(35)34(26-14-9-21(3)17-27(26)38-16-8-15-33(4)5)31(22-10-12-24(32)13-11-22)25(23)20-29(28)37-7-2/h8-11,14-17,22,24,26-27,32,38H,6-7,12-13,18-21,23,25H2,1-5H3;7-14,19,21-23,28,34H,15-18,20H2,1-6H3;7-14,19,21,23-24,29,35H,15-18,20,22H2,1-6H3;6-11,18-19,21,32H,4-5,12-17,20H2,1-3H3;9-14,17-18,20,31H,6-8,15-16,19H2,1-5H3/t27?,32?,38-;23?,34-;24?,35-;;/m000../s1.

What are the key properties of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 3005.96 g/mol, XLogP of 32.09, 48 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(2-morpholin-4-ylethoxy)phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]propan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[2-[3-(dimethylamino)propoxy]-4-methylphenyl]-6,7-diethoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methylsulfonylpiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 159254619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).