7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one)

C169H200Cl5N15O20 — CID 158199400

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one)

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one) (PubChem CID 158199400) has the molecular formula C169H200Cl5N15O20 and a molecular weight of 2938.81 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one).

Molecular Properties

• Compound Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one)
• PubChem CID: 158199400
• Molecular Formula: C169H200Cl5N15O20
• Molecular Weight: 2938.81 g/mol
• Exact Mass: 2934.35
• IUPAC Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one)
• SMILES: CCCOc1cc2c(cc1O[C@H](C)CC)C(c1ccc(Cl)cc1)N(c1ccc(OC)cc1)C(=O)C2.CCN1CN(C2CCC(CN(C)c3ccc(N4C(=O)Cc5cc(OC)c(OC(C)C)cc5[C@@H]4c4ccc(Cl)cc4)cn3)CC2)CC1=O.CC[C@@H](C)Oc1cc2c(cc1OC(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNCC4=O)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNCC4=O)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C37H46ClN5O4.2C37H45ClN4O4.2C29H32ClNO4/c1-6-41-23-42(22-36(41)45)29-13-7-25(8-14-29)21-40(4)34-16-15-30(20-39-34)43-35(44)18-27-17-32(46-5)33(47-24(2)3)19-31(27)37(43)26-9-11-28(38)12-10-26;2*1-24(2)46-34-21-32-27(19-33(34)45-4)20-35(43)42(37(32)26-7-9-28(38)10-8-26)31-15-13-29(14-16-31)40(3)23-25-5-11-30(12-6-25)41-18-17-39-22-36(41)44;1-6-19(4)35-27-17-25-21(15-26(27)34-18(2)3)16-28(32)31(23-11-13-24(33-5)14-12-23)29(25)20-7-9-22(30)10-8-20;1-5-15-34-26-16-21-17-28(32)31(23-11-13-24(33-4)14-12-23)29(20-7-9-22(30)10-8-20)25(21)18-27(26)35-19(3)6-2/h9-12,15-17,19-20,24-25,29,37H,6-8,13-14,18,21-23H2,1-5H3;2*7-10,13-16,19,21,24-25,30,37,39H,5-6,11-12,17-18,20,22-23H2,1-4H3;7-15,17-19,29H,6,16H2,1-5H3;7-14,16,18-19,29H,5-6,15,17H2,1-4H3/t25?,29?,37-;2*25?,30?,37-;2*19-,29?/m00011/s1
• InChIKey: GASZIHYKXYHZPA-HNUBHMPCSA-N
• XLogP: 32.79
• TPSA: 323.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2938.81
LogP ≤ 5	32.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one)?

The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one) (CID 158199400) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one).

What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one)?

The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one) is CCCOc1cc2c(cc1O[C@H](C)CC)C(c1ccc(Cl)cc1)N(c1ccc(OC)cc1)C(=O)C2.CCN1CN(C2CCC(CN(C)c3ccc(N4C(=O)Cc5cc(OC)c(OC(C)C)cc5[C@@H]4c4ccc(Cl)cc4)cn3)CC2)CC1=O.CC[C@@H](C)Oc1cc2c(cc1OC(C)C)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNCC4=O)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCNCC4=O)CC3)cc1)C(=O)C2.

What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one)?

The InChIKey is GASZIHYKXYHZPA-HNUBHMPCSA-N. The full InChI is InChI=1S/C37H46ClN5O4.2C37H45ClN4O4.2C29H32ClNO4/c1-6-41-23-42(22-36(41)45)29-13-7-25(8-14-29)21-40(4)34-16-15-30(20-39-34)43-35(44)18-27-17-32(46-5)33(47-24(2)3)19-31(27)37(43)26-9-11-28(38)12-10-26;2*1-24(2)46-34-21-32-27(19-33(34)45-4)20-35(43)42(37(32)26-7-9-28(38)10-8-26)31-15-13-29(14-16-31)40(3)23-25-5-11-30(12-6-25)41-18-17-39-22-36(41)44;1-6-19(4)35-27-17-25-21(15-26(27)34-18(2)3)16-28(32)31(23-11-13-24(33-5)14-12-23)29(25)20-7-9-22(30)10-8-20;1-5-15-34-26-16-21-17-28(32)31(23-11-13-24(33-4)14-12-23)29(20-7-9-22(30)10-8-20)25(21)18-27(26)35-19(3)6-2/h9-12,15-17,19-20,24-25,29,37H,6-8,13-14,18,21-23H2,1-5H3;2*7-10,13-16,19,21,24-25,30,37,39H,5-6,11-12,17-18,20,22-23H2,1-4H3;7-15,17-19,29H,6,16H2,1-5H3;7-14,16,18-19,29H,5-6,15,17H2,1-4H3/t25?,29?,37-;2*25?,30?,37-;2*19-,29?/m00011/s1.

What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one)?

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one) has a molecular weight of 2938.81 g/mol, XLogP of 32.79, 45 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-propoxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[6-[[4-(3-ethyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl-methylamino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;bis((1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(2-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one) is sourced from PubChem (CID 158199400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).