7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate

C152H167Cl5N10O24 — CID 158004753

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate (PubChem CID 158004753) has the molecular formula C152H167Cl5N10O24 and a molecular weight of 2695.32 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate
• PubChem CID: 158004753
• Molecular Formula: C152H167Cl5N10O24
• Molecular Weight: 2695.32 g/mol
• Exact Mass: 2691.06
• IUPAC Name: 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate
• SMILES: CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccccc1OCC(=O)O)C(=O)C2.CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccccc1OCC(=O)OC)C(=O)C2.CC[C@@H](C)Oc1cc2c(cc1OCC(=O)N1CCN(C)CC1)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCCCN3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCCCO3)cc1)C(=O)C2
• InChI: InChI=1S/C33H38ClN3O5.C32H38ClN3O3.C32H37ClN2O4.C28H28ClNO6.C27H26ClNO6/c1-5-22(2)42-30-20-28-24(18-29(30)41-21-32(39)36-16-14-35(3)15-17-36)19-31(38)37(26-10-12-27(40-4)13-11-26)33(28)23-6-8-25(34)9-7-23;1-21(2)39-30-19-28-23(17-29(30)38-4)18-31(37)36(32(28)22-8-10-24(33)11-9-22)27-14-12-26(13-15-27)35(3)20-25-7-5-6-16-34-25;1-21(2)39-30-19-28-23(17-29(30)37-4)18-31(36)35(32(28)22-8-10-24(33)11-9-22)26-14-12-25(13-15-26)34(3)20-27-7-5-6-16-38-27;1-4-34-24-14-19-15-26(31)30(22-8-6-7-9-23(22)36-17-27(32)33-3)28(18-10-12-20(29)13-11-18)21(19)16-25(24)35-5-2;1-3-33-23-13-18-14-25(30)29(21-7-5-6-8-22(21)35-16-26(31)32)27(17-9-11-19(28)12-10-17)20(18)15-24(23)34-4-2/h6-13,18,20,22,33H,5,14-17,19,21H2,1-4H3;8-15,17,19,21,25,32,34H,5-7,16,18,20H2,1-4H3;8-15,17,19,21,27,32H,5-7,16,18,20H2,1-4H3;6-14,16,28H,4-5,15,17H2,1-3H3;5-13,15,27H,3-4,14,16H2,1-2H3,(H,31,32)/t22-,33?;25?,32-;27?,32-;;/m100../s1
• InChIKey: FEDQMRGWSQWDAG-JBFHCUANSA-N
• XLogP: 29.22
• TPSA: 336.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 43
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2695.32
LogP ≤ 5	29.22
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-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate?

The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate (CID 158004753) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate.

What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate?

The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccccc1OCC(=O)O)C(=O)C2.CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccccc1OCC(=O)OC)C(=O)C2.CC[C@@H](C)Oc1cc2c(cc1OCC(=O)N1CCN(C)CC1)CC(=O)N(c1ccc(OC)cc1)C2c1ccc(Cl)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCCCN3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCCCO3)cc1)C(=O)C2.

What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate?

The InChIKey is FEDQMRGWSQWDAG-JBFHCUANSA-N. The full InChI is InChI=1S/C33H38ClN3O5.C32H38ClN3O3.C32H37ClN2O4.C28H28ClNO6.C27H26ClNO6/c1-5-22(2)42-30-20-28-24(18-29(30)41-21-32(39)36-16-14-35(3)15-17-36)19-31(38)37(26-10-12-27(40-4)13-11-26)33(28)23-6-8-25(34)9-7-23;1-21(2)39-30-19-28-23(17-29(30)38-4)18-31(37)36(32(28)22-8-10-24(33)11-9-22)27-14-12-26(13-15-27)35(3)20-25-7-5-6-16-34-25;1-21(2)39-30-19-28-23(17-29(30)37-4)18-31(36)35(32(28)22-8-10-24(33)11-9-22)26-14-12-25(13-15-26)34(3)20-27-7-5-6-16-38-27;1-4-34-24-14-19-15-26(31)30(22-8-6-7-9-23(22)36-17-27(32)33-3)28(18-10-12-20(29)13-11-18)21(19)16-25(24)35-5-2;1-3-33-23-13-18-14-25(30)29(21-7-5-6-8-22(21)35-16-26(31)32)27(17-9-11-19(28)12-10-17)20(18)15-24(23)34-4-2/h6-13,18,20,22,33H,5,14-17,19,21H2,1-4H3;8-15,17,19,21,25,32,34H,5-7,16,18,20H2,1-4H3;8-15,17,19,21,27,32H,5-7,16,18,20H2,1-4H3;6-14,16,28H,4-5,15,17H2,1-3H3;5-13,15,27H,3-4,14,16H2,1-2H3,(H,31,32)/t22-,33?;25?,32-;27?,32-;;/m100../s1.

What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate?

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate has a molecular weight of 2695.32 g/mol, XLogP of 29.22, 43 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-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]-1,4-dihydroisoquinolin-3-one;2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetic acid;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(oxan-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-2-ylmethyl)amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[2-[1-(4-chlorophenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenoxy]acetate is sourced from PubChem (CID 158004753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).