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

C25H31NO5 — CID 7087939

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

cyclohexyl (4S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7087939) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is cyclohexyl (4S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7087939
• Molecular Formula: C25H31NO5
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.22
• IUPAC Name: cyclohexyl (4S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OC2CCCCC2)cc1OC
• InChI: InChI=1S/C25H31NO5/c1-15-22(25(28)31-17-8-5-4-6-9-17)23(24-18(26-15)10-7-11-19(24)27)16-12-13-20(29-2)21(14-16)30-3/h12-14,17,22-23H,4-11H2,1-3H3/t22?,23-/m1/s1
• InChIKey: IWEBEKZMFWOOLD-OZAIVSQSSA-N
• XLogP: 4.76
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7087939) is cyclohexyl (4S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@H]2C3=C(CCCC3=O)N=C(C)C2C(=O)OC2CCCCC2)cc1OC.

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

The InChIKey is IWEBEKZMFWOOLD-OZAIVSQSSA-N. The full InChI is InChI=1S/C25H31NO5/c1-15-22(25(28)31-17-8-5-4-6-9-17)23(24-18(26-15)10-7-11-19(24)27)16-12-13-20(29-2)21(14-16)30-3/h12-14,17,22-23H,4-11H2,1-3H3/t22?,23-/m1/s1.

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

cyclohexyl (4S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7087939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).