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

C35H42ClN3O4 — CID 58437668

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

2-[4-[1-[(1-acetylpiperidin-4-yl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437668) has the molecular formula C35H42ClN3O4 and a molecular weight of 604.19 g/mol. Its IUPAC name is 2-[4-[1-[(1-acetylpiperidin-4-yl)amino]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-[(1-acetylpiperidin-4-yl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 58437668
• Molecular Formula: C35H42ClN3O4
• Molecular Weight: 604.19 g/mol
• Exact Mass: 603.29
• IUPAC Name: 2-[4-[1-[(1-acetylpiperidin-4-yl)amino]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)NC3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1
• InChI: InChI=1S/C35H42ClN3O4/c1-6-22(2)43-33-21-31-27(19-32(33)42-5)20-34(41)39(35(31)26-7-11-28(36)12-8-26)30-13-9-25(10-14-30)23(3)37-29-15-17-38(18-16-29)24(4)40/h7-14,19,21-23,29,35,37H,6,15-18,20H2,1-5H3/t22-,23?,35?/m1/s1
• InChIKey: GCXCGDIQFCHUMB-XFBJNOSPSA-N
• XLogP: 6.87
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.19
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(1-acetylpiperidin-4-yl)amino]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-[(1-acetylpiperidin-4-yl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 58437668) is 2-[4-[1-[(1-acetylpiperidin-4-yl)amino]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-[(1-acetylpiperidin-4-yl)amino]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-[(1-acetylpiperidin-4-yl)amino]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)NC3CCN(C(C)=O)CC3)cc1)C2c1ccc(Cl)cc1.

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

The InChIKey is GCXCGDIQFCHUMB-XFBJNOSPSA-N. The full InChI is InChI=1S/C35H42ClN3O4/c1-6-22(2)43-33-21-31-27(19-32(33)42-5)20-34(41)39(35(31)26-7-11-28(36)12-8-26)30-13-9-25(10-14-30)23(3)37-29-15-17-38(18-16-29)24(4)40/h7-14,19,21-23,29,35,37H,6,15-18,20H2,1-5H3/t22-,23?,35?/m1/s1.

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

2-[4-[1-[(1-acetylpiperidin-4-yl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 604.19 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(1-acetylpiperidin-4-yl)amino]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).