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

C29H31NO4 — CID 6966555

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

cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6966555) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6966555
• Molecular Formula: C29H31NO4
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.23
• IUPAC Name: cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccc(O)cc2)C1C(=O)OC1CCCCC1
• InChI: InChI=1S/C29H31NO4/c1-18-26(29(33)34-23-10-6-3-7-11-23)27(20-12-14-22(31)15-13-20)28-24(30-18)16-21(17-25(28)32)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,21,23,26-27,31H,3,6-7,10-11,16-17H2,1H3/t21-,26?,27-/m0/s1
• InChIKey: CBYNIMAYXUHTOH-RMBDDCHCSA-N
• XLogP: 5.84
• TPSA: 75.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6966555) is cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2ccc(O)cc2)C1C(=O)OC1CCCCC1.

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

The InChIKey is CBYNIMAYXUHTOH-RMBDDCHCSA-N. The full InChI is InChI=1S/C29H31NO4/c1-18-26(29(33)34-23-10-6-3-7-11-23)27(20-12-14-22(31)15-13-20)28-24(30-18)16-21(17-25(28)32)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,21,23,26-27,31H,3,6-7,10-11,16-17H2,1H3/t21-,26?,27-/m0/s1.

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

cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 457.57 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4R,7S)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6966555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).