(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one

C158H183Cl5N12O16 — CID 157147837

About (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one

(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 157147837) has the molecular formula C158H183Cl5N12O16 and a molecular weight of 2683.53 g/mol. Its IUPAC name is (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one
• PubChem CID: 157147837
• Molecular Formula: C158H183Cl5N12O16
• Molecular Weight: 2683.53 g/mol
• Exact Mass: 2679.23
• IUPAC Name: (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one
• SMILES: CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)[C@@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CC3)cc1)[C@@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N3CCC3=O)cc1)[C@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc([C@@H](C)N3CCC(N(C)C)CC3)cc1)[C@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc([C@H](C)N3CCC(N(C)C)CC3)cc1)[C@H]2c1ccc(Cl)cc1
• InChI: InChI=1S/2C35H44ClN3O3.C31H35ClN2O3.C29H29ClN2O4.C28H31ClN2O3/c2*1-7-23(2)42-33-22-31-27(20-32(33)41-6)21-34(40)39(35(31)26-8-12-28(36)13-9-26)30-14-10-25(11-15-30)24(3)38-18-16-29(17-19-38)37(4)5;1-5-20(2)37-29-18-27-23(16-28(29)36-4)17-30(35)34(31(27)22-8-10-24(32)11-9-22)26-14-12-25(13-15-26)33(3)19-21-6-7-21;1-4-18(2)36-26-17-24-20(15-25(26)35-3)16-28(34)32(29(24)19-5-7-21(30)8-6-19)23-11-9-22(10-12-23)31-14-13-27(31)33;1-6-18(2)34-26-17-24-20(15-25(26)33-5)16-27(32)31(23-13-11-22(12-14-23)30(3)4)28(24)19-7-9-21(29)10-8-19/h2*8-15,20,22-24,29,35H,7,16-19,21H2,1-6H3;8-16,18,20-21,31H,5-7,17,19H2,1-4H3;5-12,15,17-18,29H,4,13-14,16H2,1-3H3;7-15,17-18,28H,6,16H2,1-5H3/t23-,24+,35+;23-,24-,35+;20-,31-;18-,29+;18-,28-/m11111/s1
• InChIKey: AKXGQDPZZCJJFA-QVHMZEAUSA-N
• XLogP: 33.85
• TPSA: 233.60 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 41
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2683.53
LogP ≤ 5	33.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one?

The IUPAC name of (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one (CID 157147837) is (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)[C@@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CC3)cc1)[C@@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N3CCC3=O)cc1)[C@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc([C@@H](C)N3CCC(N(C)C)CC3)cc1)[C@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc([C@H](C)N3CCC(N(C)C)CC3)cc1)[C@H]2c1ccc(Cl)cc1.

What is the InChIKey of (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one?

The InChIKey is AKXGQDPZZCJJFA-QVHMZEAUSA-N. The full InChI is InChI=1S/2C35H44ClN3O3.C31H35ClN2O3.C29H29ClN2O4.C28H31ClN2O3/c2*1-7-23(2)42-33-22-31-27(20-32(33)41-6)21-34(40)39(35(31)26-8-12-28(36)13-9-26)30-14-10-25(11-15-30)24(3)38-18-16-29(17-19-38)37(4)5;1-5-20(2)37-29-18-27-23(16-28(29)36-4)17-30(35)34(31(27)22-8-10-24(32)11-9-22)26-14-12-25(13-15-26)33(3)19-21-6-7-21;1-4-18(2)36-26-17-24-20(15-25(26)35-3)16-28(34)32(29(24)19-5-7-21(30)8-6-19)23-11-9-22(10-12-23)31-14-13-27(31)33;1-6-18(2)34-26-17-24-20(15-25(26)33-5)16-27(32)31(23-13-11-22(12-14-23)30(3)4)28(24)19-7-9-21(29)10-8-19/h2*8-15,20,22-24,29,35H,7,16-19,21H2,1-6H3;8-16,18,20-21,31H,5-7,17,19H2,1-4H3;5-12,15,17-18,29H,4,13-14,16H2,1-3H3;7-15,17-18,28H,6,16H2,1-5H3/t23-,24+,35+;23-,24-,35+;20-,31-;18-,29+;18-,28-/m11111/s1.

What are the key properties of (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one?

(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 2683.53 g/mol, XLogP of 33.85, 41 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[cyclopropylmethyl(methyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(1R)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 157147837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).