benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C26H27NO5 — CID 6961346

About benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6961346) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6961346
• Molecular Formula: C26H27NO5
• Molecular Weight: 433.50 g/mol
• Exact Mass: 433.19
• IUPAC Name: benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COc1cccc([C@@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OCc2ccccc2)c1OC
• InChI: InChI=1S/C26H27NO5/c1-16-22(26(29)32-15-17-9-5-4-6-10-17)23(24-19(27-16)12-8-13-20(24)28)18-11-7-14-21(30-2)25(18)31-3/h4-7,9-11,14,22-23H,8,12-13,15H2,1-3H3/t22?,23-/m0/s1
• InChIKey: XCBLYTQIWDKKQB-WCSIJFPASA-N
• XLogP: 4.63
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.50
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6961346) is benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1cccc([C@@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OCc2ccccc2)c1OC.

What is the InChIKey of benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is XCBLYTQIWDKKQB-WCSIJFPASA-N. The full InChI is InChI=1S/C26H27NO5/c1-16-22(26(29)32-15-17-9-5-4-6-10-17)23(24-19(27-16)12-8-13-20(24)28)18-11-7-14-21(30-2)25(18)31-3/h4-7,9-11,14,22-23H,8,12-13,15H2,1-3H3/t22?,23-/m0/s1.

What are the key properties of benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6961346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).