2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one

C34H40ClN3O4 — CID 58437810

About 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one

2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437810) has the molecular formula C34H40ClN3O4 and a molecular weight of 590.16 g/mol. Its IUPAC name is 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 58437810
• Molecular Formula: C34H40ClN3O4
• Molecular Weight: 590.16 g/mol
• Exact Mass: 589.27
• IUPAC Name: 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one
• SMILES: CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C34H40ClN3O4/c1-6-22(2)42-32-21-30-27(19-31(32)41-5)20-33(40)38(34(30)26-7-11-28(35)12-8-26)29-13-9-25(10-14-29)23(3)36-15-17-37(18-16-36)24(4)39/h7-14,19,21-23,34H,6,15-18,20H2,1-5H3/t22-,23?,34?/m1/s1
• InChIKey: OXJJQMUURYIRHE-MHJPDIQUSA-N
• XLogP: 6.43
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.16
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 58437810) is 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.

What is the InChIKey of 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is OXJJQMUURYIRHE-MHJPDIQUSA-N. The full InChI is InChI=1S/C34H40ClN3O4/c1-6-22(2)42-32-21-30-27(19-31(32)41-5)20-33(40)38(34(30)26-7-11-28(35)12-8-26)29-13-9-25(10-14-29)23(3)36-15-17-37(18-16-36)24(4)39/h7-14,19,21-23,34H,6,15-18,20H2,1-5H3/t22-,23?,34?/m1/s1.

What are the key properties of 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one?

2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 590.16 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).