cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C20H23Cl2NO3 — CID 40645287

IUPACcycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)[C@H](c2c(Cl)cccc2Cl)CC(=O)N1
InChIInChI=1S/C20H23Cl2NO3/c1-12-18(20(25)26-13-7-4-2-3-5-8-13)14(11-17(24)23-12)19-15(21)9-6-10-16(19)22/h6,9-10,13-14H,2-5,7-8,11H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyUFEJLAGQWLATBC-CQSZACIVSA-N
MW396.31 g/mol
LogP5.14
Rot. Bonds3

About cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 40645287) has the molecular formula C20H23Cl2NO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namecycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID40645287
Molecular FormulaC20H23Cl2NO3
Molecular Weight396.31 g/mol
Exact Mass395.11
IUPAC Namecycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)[C@H](c2c(Cl)cccc2Cl)CC(=O)N1
InChIInChI=1S/C20H23Cl2NO3/c1-12-18(20(25)26-13-7-4-2-3-5-8-13)14(11-17(24)23-12)19-15(21)9-6-10-16(19)22/h6,9-10,13-14H,2-5,7-8,11H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyUFEJLAGQWLATBC-CQSZACIVSA-N
XLogP5.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

cyclopentyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443777
cyclooctyl 4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17060628
cycloheptyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1038383
cyclopentyl (4S)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412794
cyclopentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412803
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1488619
cyclopentyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443772
cyclopentyl (4R)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443773
[(2S)-butan-2-yl] (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645270
methyl (4S)-4-(2-chloro-6-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 760384
2-ethoxyethyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645055
cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412596

Frequently Asked Questions

What is the IUPAC name of cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 40645287) is cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OC2CCCCCC2)[C@H](c2c(Cl)cccc2Cl)CC(=O)N1.
What is the InChIKey of cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is UFEJLAGQWLATBC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23Cl2NO3/c1-12-18(20(25)26-13-7-4-2-3-5-8-13)14(11-17(24)23-12)19-15(21)9-6-10-16(19)22/h6,9-10,13-14H,2-5,7-8,11H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 396.31 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 40645287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).