cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H33NO4 — CID 51399163

About cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399163) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51399163
• Molecular Formula: C26H33NO4
• Molecular Weight: 423.55 g/mol
• Exact Mass: 423.24
• IUPAC Name: cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2
• InChI: InChI=1S/C26H33NO4/c1-3-16-30-22-15-8-7-12-19(22)24-23(26(29)31-18-10-5-4-6-11-18)17(2)27-20-13-9-14-21(28)25(20)24/h7-8,12,15,18,24,27H,3-6,9-11,13-14,16H2,1-2H3/t24-/m1/s1
• InChIKey: PSRPUAWXJUWDPJ-XMMPIXPASA-N
• XLogP: 5.32
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399163) is cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccccc1[C@@H]1C(C(=O)OC2CCCCC2)=C(C)NC2=C1C(=O)CCC2.

What is the InChIKey of cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is PSRPUAWXJUWDPJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H33NO4/c1-3-16-30-22-15-8-7-12-19(22)24-23(26(29)31-18-10-5-4-6-11-18)17(2)27-20-13-9-14-21(28)25(20)24/h7-8,12,15,18,24,27H,3-6,9-11,13-14,16H2,1-2H3/t24-/m1/s1.

What are the key properties of cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).