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

C27H36N2O3 — CID 51398929

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

cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51398929) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51398929
• Molecular Formula: C27H36N2O3
• Molecular Weight: 436.60 g/mol
• Exact Mass: 436.27
• IUPAC Name: cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1
• InChI: InChI=1S/C27H36N2O3/c1-4-29(5-2)20-16-14-19(15-17-20)25-24(27(31)32-21-10-7-6-8-11-21)18(3)28-22-12-9-13-23(30)26(22)25/h14-17,21,25,28H,4-13H2,1-3H3/t25-/m0/s1
• InChIKey: CDZJJLMRMQTLMI-VWLOTQADSA-N
• XLogP: 5.38
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51398929) is cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCN(CC)c1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1.

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

The InChIKey is CDZJJLMRMQTLMI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-4-29(5-2)20-16-14-19(15-17-20)25-24(27(31)32-21-10-7-6-8-11-21)18(3)28-22-12-9-13-23(30)26(22)25/h14-17,21,25,28H,4-13H2,1-3H3/t25-/m0/s1.

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

cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 436.60 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (4R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51398929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).