cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C31H35NO3 — CID 51403190

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

cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51403190) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51403190
• Molecular Formula: C31H35NO3
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.26
• IUPAC Name: cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1
• InChI: InChI=1S/C31H35NO3/c1-3-21-14-16-23(17-15-21)29-28(31(34)35-25-12-8-5-9-13-25)20(2)32-26-18-24(19-27(33)30(26)29)22-10-6-4-7-11-22/h4,6-7,10-11,14-17,24-25,29,32H,3,5,8-9,12-13,18-19H2,1-2H3/t24-,29+/m1/s1
• InChIKey: XTMZXQQSYZEIJB-GIGWZHCTSA-N
• XLogP: 6.49
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51403190) is cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1.

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

The InChIKey is XTMZXQQSYZEIJB-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H35NO3/c1-3-21-14-16-23(17-15-21)29-28(31(34)35-25-12-8-5-9-13-25)20(2)32-26-18-24(19-27(33)30(26)29)22-10-6-4-7-11-22/h4,6-7,10-11,14-17,24-25,29,32H,3,5,8-9,12-13,18-19H2,1-2H3/t24-,29+/m1/s1.

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

cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4R,7R)-4-(4-ethylphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51403190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).