cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C20H23ClN2O5 — CID 27524400

IUPACcyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC2CCCCC2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)N1
InChIInChI=1S/C20H23ClN2O5/c1-12-19(20(25)28-11-13-5-3-2-4-6-13)15(10-18(24)22-12)14-7-8-16(21)17(9-14)23(26)27/h7-9,13,15H,2-6,10-11H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyWEXTWIDLXOUFBM-OAHLLOKOSA-N
MW406.87 g/mol
LogP4.25
Rot. Bonds5

About cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 27524400) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID27524400
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Namecyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OCC2CCCCC2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)N1
InChIInChI=1S/C20H23ClN2O5/c1-12-19(20(25)28-11-13-5-3-2-4-6-13)15(10-18(24)22-12)14-7-8-16(21)17(9-14)23(26)27/h7-9,13,15H,2-6,10-11H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyWEXTWIDLXOUFBM-OAHLLOKOSA-N
XLogP4.25
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-methyl-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 625482
cyclohexylmethyl 4-(3-chloro-4-nitrophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68627799
2-methoxyethyl 4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4171485
3-O-methyl 5-O-[[(2S)-oxolan-2-yl]methyl] (4S)-4-(4-chloro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 983093
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703
2-methylpropyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651648
ethyl (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94842089
cyclohexylmethyl 6-(3-chloro-4-nitrophenyl)-4-ethyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90859095
cyclohexylmethyl (4R)-4-(4-bromo-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 41123674
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 678065
cyclohexylmethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007272
cyclohexylmethyl (4S)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412560

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 27524400) is cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OCC2CCCCC2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)CC(=O)N1.
What is the InChIKey of cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is WEXTWIDLXOUFBM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-12-19(20(25)28-11-13-5-3-2-4-6-13)15(10-18(24)22-12)14-7-8-16(21)17(9-14)23(26)27/h7-9,13,15H,2-6,10-11H2,1H3,(H,22,24)/t15-/m1/s1.
What are the key properties of cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 27524400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).