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

C27H35NO5 — CID 51399166

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

cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399166) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51399166
• Molecular Formula: C27H35NO5
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.25
• IUPAC Name: cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC
• InChI: InChI=1S/C27H35NO5/c1-4-15-32-22-14-13-18(16-23(22)31-3)25-24(27(30)33-19-9-6-5-7-10-19)17(2)28-20-11-8-12-21(29)26(20)25/h13-14,16,19,25,28H,4-12,15H2,1-3H3/t25-/m0/s1
• InChIKey: GMCNUWBIVULFRT-VWLOTQADSA-N
• XLogP: 5.33
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399166) is cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC.

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

The InChIKey is GMCNUWBIVULFRT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H35NO5/c1-4-15-32-22-14-13-18(16-23(22)31-3)25-24(27(30)33-19-9-6-5-7-10-19)17(2)28-20-11-8-12-21(29)26(20)25/h13-14,16,19,25,28H,4-12,15H2,1-3H3/t25-/m0/s1.

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

cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).