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

C36H37NO4 — CID 7088915

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

cyclohexyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7088915) has the molecular formula C36H37NO4 and a molecular weight of 547.70 g/mol. Its IUPAC name is cyclohexyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7088915
• Molecular Formula: C36H37NO4
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.27
• IUPAC Name: cyclohexyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2ccccc2OCc2ccccc2)C1C(=O)OC1CCCCC1
• InChI: InChI=1S/C36H37NO4/c1-24-33(36(39)41-28-17-9-4-10-18-28)34(29-19-11-12-20-32(29)40-23-25-13-5-2-6-14-25)35-30(37-24)21-27(22-31(35)38)26-15-7-3-8-16-26/h2-3,5-8,11-16,19-20,27-28,33-34H,4,9-10,17-18,21-23H2,1H3/t27-,33?,34-/m1/s1
• InChIKey: KGVJCSIVHVKXKG-GKHSUDMDSA-N
• XLogP: 7.72
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7088915) is cyclohexyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2ccccc2OCc2ccccc2)C1C(=O)OC1CCCCC1.

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

The InChIKey is KGVJCSIVHVKXKG-GKHSUDMDSA-N. The full InChI is InChI=1S/C36H37NO4/c1-24-33(36(39)41-28-17-9-4-10-18-28)34(29-19-11-12-20-32(29)40-23-25-13-5-2-6-14-25)35-30(37-24)21-27(22-31(35)38)26-15-7-3-8-16-26/h2-3,5-8,11-16,19-20,27-28,33-34H,4,9-10,17-18,21-23H2,1H3/t27-,33?,34-/m1/s1.

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

cyclohexyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 7.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4S,7R)-2-methyl-5-oxo-7-phenyl-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7088915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).