benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate

C28H23N3O4 — CID 146163594

About benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate

benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate (PubChem CID 146163594) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate
• PubChem CID: 146163594
• Molecular Formula: C28H23N3O4
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.17
• IUPAC Name: benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate
• SMILES: COc1ccc(N2C(=O)[C@@H]3[C@H]2c2ccccc2CN3C(=O)OCc2ccccc2)c2ncccc12
• InChI: InChI=1S/C28H23N3O4/c1-34-23-14-13-22(24-21(23)12-7-15-29-24)31-25-20-11-6-5-10-19(20)16-30(26(25)27(31)32)28(33)35-17-18-8-3-2-4-9-18/h2-15,25-26H,16-17H2,1H3/t25-,26+/m1/s1
• InChIKey: IAMZJIPCPBLBNY-FTJBHMTQSA-N
• XLogP: 4.85
• TPSA: 71.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate?

The IUPAC name of benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate (CID 146163594) is benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate.

What is the SMILES notation for benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate?

The canonical SMILES for benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate is COc1ccc(N2C(=O)[C@@H]3[C@H]2c2ccccc2CN3C(=O)OCc2ccccc2)c2ncccc12.

What is the InChIKey of benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate?

The InChIKey is IAMZJIPCPBLBNY-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-34-23-14-13-22(24-21(23)12-7-15-29-24)31-25-20-11-6-5-10-19(20)16-30(26(25)27(31)32)28(33)35-17-18-8-3-2-4-9-18/h2-15,25-26H,16-17H2,1H3/t25-,26+/m1/s1.

What are the key properties of benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate?

benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate is sourced from PubChem (CID 146163594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).