(1R)-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

C35H44ClN3O3 — CID 58437910

About (1R)-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

(1R)-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 (PubChem CID 58437910) has the molecular formula C35H44ClN3O3 and a molecular weight of 590.21 g/mol. Its IUPAC name is (1R)-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.

Molecular Properties

• Compound Name: (1R)-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
• PubChem CID: 58437910
• Molecular Formula: C35H44ClN3O3
• Molecular Weight: 590.21 g/mol
• Exact Mass: 589.31
• IUPAC Name: (1R)-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
• SMILES: 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/C35H44ClN3O3/c1-7-23(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/h8-15,20,22-24,29,35H,7,16-19,21H2,1-6H3/t23-,24+,35-/m1/s1
• InChIKey: GYPIVOQVWAXHTL-SERWZODPSA-N
• XLogP: 7.29
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.21
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R)-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?

The IUPAC name of (1R)-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 (CID 58437910) is (1R)-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.

What is the SMILES notation for (1R)-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?

The canonical SMILES for (1R)-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 is 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-[(1S)-1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is GYPIVOQVWAXHTL-SERWZODPSA-N. The full InChI is InChI=1S/C35H44ClN3O3/c1-7-23(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/h8-15,20,22-24,29,35H,7,16-19,21H2,1-6H3/t23-,24+,35-/m1/s1.

What are the key properties of (1R)-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?

(1R)-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 has a molecular weight of 590.21 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-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 is sourced from PubChem (CID 58437910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).