(1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C33H36ClN3O5 — CID 58437790

About (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437790) has the molecular formula C33H36ClN3O5 and a molecular weight of 590.12 g/mol. Its IUPAC name is (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 58437790
• Molecular Formula: C33H36ClN3O5
• Molecular Weight: 590.12 g/mol
• Exact Mass: 589.23
• IUPAC Name: (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C(C)=O)CC3=O)cc1)C(=O)C2
• InChI: InChI=1S/C33H36ClN3O5/c1-20(2)42-30-18-28-25(16-29(30)41-5)17-31(39)37(33(28)24-6-10-26(34)11-7-24)27-12-8-23(9-13-27)21(3)36-15-14-35(22(4)38)19-32(36)40/h6-13,16,18,20-21,33H,14-15,17,19H2,1-5H3/t21-,33-/m0/s1
• InChIKey: NWEHVDGEHGVRRN-VTLMBFNKSA-N
• XLogP: 5.57
• TPSA: 79.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.12
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58437790) is (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCN(C(C)=O)CC3=O)cc1)C(=O)C2.

What is the InChIKey of (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is NWEHVDGEHGVRRN-VTLMBFNKSA-N. The full InChI is InChI=1S/C33H36ClN3O5/c1-20(2)42-30-18-28-25(16-29(30)41-5)17-31(39)37(33(28)24-6-10-26(34)11-7-24)27-12-8-23(9-13-27)21(3)36-15-14-35(22(4)38)19-32(36)40/h6-13,16,18,20-21,33H,14-15,17,19H2,1-5H3/t21-,33-/m0/s1.

What are the key properties of (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

(1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 590.12 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).