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

C33H39NO5 — CID 51399761

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

cyclohexyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399761) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is cyclohexyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51399761
• Molecular Formula: C33H39NO5
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.28
• IUPAC Name: cyclohexyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1
• InChI: InChI=1S/C33H39NO5/c1-4-18-38-26-16-12-23(13-17-26)31-30(33(36)39-27-8-6-5-7-9-27)21(2)34-28-19-24(20-29(35)32(28)31)22-10-14-25(37-3)15-11-22/h10-17,24,27,31,34H,4-9,18-20H2,1-3H3/t24-,31+/m1/s1
• InChIKey: IMTZAABVRCJMTN-XJFCNFDWSA-N
• XLogP: 6.72
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399761) is cyclohexyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1.

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

The InChIKey is IMTZAABVRCJMTN-XJFCNFDWSA-N. The full InChI is InChI=1S/C33H39NO5/c1-4-18-38-26-16-12-23(13-17-26)31-30(33(36)39-27-8-6-5-7-9-27)21(2)34-28-19-24(20-29(35)32(28)31)22-10-14-25(37-3)15-11-22/h10-17,24,27,31,34H,4-9,18-20H2,1-3H3/t24-,31+/m1/s1.

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

cyclohexyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 529.68 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).