3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide

C31H34ClN3O5 — CID 78033360

About 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide

3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide (PubChem CID 78033360) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide
• PubChem CID: 78033360
• Molecular Formula: C31H34ClN3O5
• Molecular Weight: 564.08 g/mol
• Exact Mass: 563.22
• IUPAC Name: 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C3(O)CN(C(=O)N(C)C)C3)cc1)C(=O)C2
• InChI: InChI=1S/C31H34ClN3O5/c1-19(2)40-27-16-25-21(14-26(27)39-5)15-28(36)35(29(25)20-6-10-23(32)11-7-20)24-12-8-22(9-13-24)31(38)17-34(18-31)30(37)33(3)4/h6-14,16,19,29,38H,15,17-18H2,1-5H3
• InChIKey: ZKURWQGMGWWUTP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.08
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide?

The IUPAC name of 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide (CID 78033360) is 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide.

What is the SMILES notation for 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide?

The canonical SMILES for 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C3(O)CN(C(=O)N(C)C)C3)cc1)C(=O)C2.

What is the InChIKey of 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide?

The InChIKey is ZKURWQGMGWWUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c1-19(2)40-27-16-25-21(14-26(27)39-5)15-28(36)35(29(25)20-6-10-23(32)11-7-20)24-12-8-22(9-13-24)31(38)17-34(18-31)30(37)33(3)4/h6-14,16,19,29,38H,15,17-18H2,1-5H3.

What are the key properties of 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide?

3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide has a molecular weight of 564.08 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-3-hydroxy-N,N-dimethylazetidine-1-carboxamide is sourced from PubChem (CID 78033360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).