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

C20H24N2O5 — CID 7412704

IUPACcycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccccc2[N+](=O)[O-])CC(=O)N1
InChIInChI=1S/C20H24N2O5/c1-13-19(20(24)27-14-8-4-2-3-5-9-14)16(12-18(23)21-13)15-10-6-7-11-17(15)22(25)26/h6-7,10-11,14,16H,2-5,8-9,12H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyHOYBASCFOJZPSD-INIZCTEOSA-N
MW372.42 g/mol
LogP3.74
Rot. Bonds4

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

cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 7412704) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namecycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID7412704
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Namecycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccccc2[N+](=O)[O-])CC(=O)N1
InChIInChI=1S/C20H24N2O5/c1-13-19(20(24)27-14-8-4-2-3-5-9-14)16(12-18(23)21-13)15-10-6-7-11-17(15)22(25)26/h6-7,10-11,14,16H,2-5,8-9,12H2,1H3,(H,21,23)/t16-/m0/s1
InChIKeyHOYBASCFOJZPSD-INIZCTEOSA-N
XLogP3.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.74
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'}

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Related Compounds

cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412596
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 760038
cyclopentyl (4S)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412794
2-phenoxyethyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412541
cycloheptyl (4R)-4-(2,3-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1038383
5-O-cyclopentyl 3-O-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14129938
oxolan-2-ylmethyl 6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312542
2-methylsulfanylethyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412818
(4-methoxyphenyl)methyl 6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 17312519
cycloheptyl (4R)-4-(2,6-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 40645287
cyclopentyl (4R)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443773
cyclopentyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7443772

Frequently Asked Questions

What is the IUPAC name of cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 7412704) is cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccccc2[N+](=O)[O-])CC(=O)N1.
What is the InChIKey of cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is HOYBASCFOJZPSD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-13-19(20(24)27-14-8-4-2-3-5-9-14)16(12-18(23)21-13)15-10-6-7-11-17(15)22(25)26/h6-7,10-11,14,16H,2-5,8-9,12H2,1H3,(H,21,23)/t16-/m0/s1.
What are the key properties of cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 7412704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).