2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C156H172Cl5N13O20 — CID 158001299

About 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 158001299) has the molecular formula C156H172Cl5N13O20 and a molecular weight of 2726.43 g/mol. Its IUPAC name is 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 158001299
• Molecular Formula: C156H172Cl5N13O20
• Molecular Weight: 2726.43 g/mol
• Exact Mass: 2722.13
• IUPAC Name: 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COCC(=O)C[C@@H](C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(-c3c(C)n[nH]c3C)nc1)C(=O)C2.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(-c3c(N)n[nH]c3CC(C)C)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CC(O)(CO)C3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)CC(=O)CN(C)C)cc1)C(=O)C2
• InChI: InChI=1S/C32H35ClN4O3.C32H37ClN2O5.C32H37ClN2O4.C31H34ClNO5.C29H29ClN4O3/c1-18(2)14-26-30(32(34)36-35-26)20-8-12-24(13-9-20)37-29(38)16-22-15-27(39-5)28(40-19(3)4)17-25(22)31(37)21-6-10-23(33)11-7-21;1-20(2)40-29-15-27-23(13-28(29)39-4)14-30(37)35(31(27)22-5-7-24(33)8-6-22)26-11-9-25(10-12-26)34(3)18-21-16-32(38,17-21)19-36;1-20(2)39-30-18-28-24(16-29(30)38-6)17-31(37)35(32(28)23-7-11-25(33)12-8-23)26-13-9-22(10-14-26)21(3)15-27(36)19-34(4)5;1-19(2)38-29-17-27-23(15-28(29)37-5)16-30(35)33(31(27)22-6-10-24(32)11-7-22)25-12-8-21(9-13-25)20(3)14-26(34)18-36-4;1-16(2)37-26-14-23-20(12-25(26)36-5)13-27(35)34(29(23)19-6-8-21(30)9-7-19)22-10-11-24(31-15-22)28-17(3)32-33-18(28)4/h6-13,15,17-19,31H,14,16H2,1-5H3,(H3,34,35,36);5-13,15,20-21,31,36,38H,14,16-19H2,1-4H3;7-14,16,18,20-21,32H,15,17,19H2,1-6H3;6-13,15,17,19-20,31H,14,16,18H2,1-5H3;6-12,14-16,29H,13H2,1-5H3,(H,32,33)/t;21?,31-,32?;21-,32+;20-,31+;/m.011./s1
• InChIKey: FDTPPWYAQBJWBS-UJPBNKSISA-N
• XLogP: 31.55
• TPSA: 380.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2726.43
LogP ≤ 5	31.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 158001299) is 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COCC(=O)C[C@@H](C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(-c3c(C)n[nH]c3C)nc1)C(=O)C2.COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(-c3c(N)n[nH]c3CC(C)C)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CC(O)(CO)C3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)CC(=O)CN(C)C)cc1)C(=O)C2.

What is the InChIKey of 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is FDTPPWYAQBJWBS-UJPBNKSISA-N. The full InChI is InChI=1S/C32H35ClN4O3.C32H37ClN2O5.C32H37ClN2O4.C31H34ClNO5.C29H29ClN4O3/c1-18(2)14-26-30(32(34)36-35-26)20-8-12-24(13-9-20)37-29(38)16-22-15-27(39-5)28(40-19(3)4)17-25(22)31(37)21-6-10-23(33)11-7-21;1-20(2)40-29-15-27-23(13-28(29)39-4)14-30(37)35(31(27)22-5-7-24(33)8-6-22)26-11-9-25(10-12-26)34(3)18-21-16-32(38,17-21)19-36;1-20(2)39-30-18-28-24(16-29(30)38-6)17-31(37)35(32(28)23-7-11-25(33)12-8-23)26-13-9-22(10-14-26)21(3)15-27(36)19-34(4)5;1-19(2)38-29-17-27-23(15-28(29)37-5)16-30(35)33(31(27)22-6-10-24(32)11-7-22)25-12-8-21(9-13-25)20(3)14-26(34)18-36-4;1-16(2)37-26-14-23-20(12-25(26)36-5)13-27(35)34(29(23)19-6-8-21(30)9-7-19)22-10-11-24(31-15-22)28-17(3)32-33-18(28)4/h6-13,15,17-19,31H,14,16H2,1-5H3,(H3,34,35,36);5-13,15,20-21,31,36,38H,14,16-19H2,1-4H3;7-14,16,18,20-21,32H,15,17,19H2,1-6H3;6-13,15,17,19-20,31H,14,16,18H2,1-5H3;6-12,14-16,29H,13H2,1-5H3,(H,32,33)/t;21?,31-,32?;21-,32+;20-,31+;/m.011./s1.

What are the key properties of 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 2726.43 g/mol, XLogP of 31.55, 43 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 158001299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).