(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline

C125H154Cl3IN12O13S2 — CID 158158541

About (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline (PubChem CID 158158541) has the molecular formula C125H154Cl3IN12O13S2 and a molecular weight of 2330.07 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline.

Molecular Properties

• Compound Name: (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline
• PubChem CID: 158158541
• Molecular Formula: C125H154Cl3IN12O13S2
• Molecular Weight: 2330.07 g/mol
• Exact Mass: 2326.93
• IUPAC Name: (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNCC4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)NC(=O)C2.Cc1ccc(S(=O)(=O)N2CCN(C3CCC(CN(C)c4ccc(I)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C44H53ClN4O5S.C37H47ClN4O3.C25H34IN3O2S.C19H20ClNO3/c1-30(2)54-42-28-40-34(26-41(42)53-5)27-43(50)49(44(40)33-10-12-35(45)13-11-33)38-18-16-36(17-19-38)46(4)29-32-8-14-37(15-9-32)47-22-24-48(25-23-47)55(51,52)39-20-6-31(3)7-21-39;1-25(2)45-35-23-33-28(21-34(35)44-4)22-36(43)42(37(33)27-7-9-29(38)10-8-27)32-15-13-30(14-16-32)40(3)24-26-5-11-31(12-6-26)41-19-17-39-18-20-41;1-20-3-13-25(14-4-20)32(30,31)29-17-15-28(16-18-29)24-9-5-21(6-10-24)19-27(2)23-11-7-22(26)8-12-23;1-11(2)24-17-10-15-13(8-16(17)23-3)9-18(22)21-19(15)12-4-6-14(20)7-5-12/h6-7,10-13,16-21,26,28,30,32,37,44H,8-9,14-15,22-25,27,29H2,1-5H3;7-10,13-16,21,23,25-26,31,37,39H,5-6,11-12,17-20,22,24H2,1-4H3;3-4,7-8,11-14,21,24H,5-6,9-10,15-19H2,1-2H3;4-8,10-11,19H,9H2,1-3H3,(H,21,22)/t32?,37?,44-;26?,31?,37-;;19-/m00.0/s1
• InChIKey: FVZHRTJXHMABQE-WBMZRRLPSA-N
• XLogP: 23.34
• TPSA: 231.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2330.07
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline?

The IUPAC name of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline (CID 158158541) is (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline.

What is the SMILES notation for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline?

The canonical SMILES for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNCC4)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)NC(=O)C2.Cc1ccc(S(=O)(=O)N2CCN(C3CCC(CN(C)c4ccc(I)cc4)CC3)CC2)cc1.

What is the InChIKey of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline?

The InChIKey is FVZHRTJXHMABQE-WBMZRRLPSA-N. The full InChI is InChI=1S/C44H53ClN4O5S.C37H47ClN4O3.C25H34IN3O2S.C19H20ClNO3/c1-30(2)54-42-28-40-34(26-41(42)53-5)27-43(50)49(44(40)33-10-12-35(45)13-11-33)38-18-16-36(17-19-38)46(4)29-32-8-14-37(15-9-32)47-22-24-48(25-23-47)55(51,52)39-20-6-31(3)7-21-39;1-25(2)45-35-23-33-28(21-34(35)44-4)22-36(43)42(37(33)27-7-9-29(38)10-8-27)32-15-13-30(14-16-32)40(3)24-26-5-11-31(12-6-26)41-19-17-39-18-20-41;1-20-3-13-25(14-4-20)32(30,31)29-17-15-28(16-18-29)24-9-5-21(6-10-24)19-27(2)23-11-7-22(26)8-12-23;1-11(2)24-17-10-15-13(8-16(17)23-3)9-18(22)21-19(15)12-4-6-14(20)7-5-12/h6-7,10-13,16-21,26,28,30,32,37,44H,8-9,14-15,22-25,27,29H2,1-5H3;7-10,13-16,21,23,25-26,31,37,39H,5-6,11-12,17-20,22,24H2,1-4H3;3-4,7-8,11-14,21,24H,5-6,9-10,15-19H2,1-2H3;4-8,10-11,19H,9H2,1-3H3,(H,21,22)/t32?,37?,44-;26?,31?,37-;;19-/m00.0/s1.

What are the key properties of (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline?

(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline has a molecular weight of 2330.07 g/mol, XLogP of 23.34, 30 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[(4-piperazin-1-ylcyclohexyl)methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2,4-dihydro-1H-isoquinolin-3-one;4-iodo-N-methyl-N-[[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]aniline is sourced from PubChem (CID 158158541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).