carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate

C32H34ClN3O7 — CID 123344250

About carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate

carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate (PubChem CID 123344250) has the molecular formula C32H34ClN3O7 and a molecular weight of 608.09 g/mol. Its IUPAC name is carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate
• PubChem CID: 123344250
• Molecular Formula: C32H34ClN3O7
• Molecular Weight: 608.09 g/mol
• Exact Mass: 607.21
• IUPAC Name: carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate
• SMILES: COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CN(C(=O)OC(N)=O)C3)cc1)C(=O)C2
• InChI: InChI=1S/C32H34ClN3O7/c1-18(2)42-27-15-25-20(13-26(27)41-4)14-28(37)36(29(25)19-5-9-23(33)10-6-19)24-11-7-21(8-12-24)32(3,40)22-16-35(17-22)31(39)43-30(34)38/h5-13,15,18,22,29,40H,14,16-17H2,1-4H3,(H2,34,38)
• InChIKey: AJLDESDPWOWEJE-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 131.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.09
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate?

The IUPAC name of carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate (CID 123344250) is carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate.

What is the SMILES notation for carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate?

The canonical SMILES for carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CN(C(=O)OC(N)=O)C3)cc1)C(=O)C2.

What is the InChIKey of carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate?

The InChIKey is AJLDESDPWOWEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O7/c1-18(2)42-27-15-25-20(13-26(27)41-4)14-28(37)36(29(25)19-5-9-23(33)10-6-19)24-11-7-21(8-12-24)32(3,40)22-16-35(17-22)31(39)43-30(34)38/h5-13,15,18,22,29,40H,14,16-17H2,1-4H3,(H2,34,38).

What are the key properties of carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate?

carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate has a molecular weight of 608.09 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]azetidine-1-carboxylate is sourced from PubChem (CID 123344250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).