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

C21H26N2O5 — CID 7412596

IUPACcyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccccc2[N+](=O)[O-])CC(=O)N1
InChIInChI=1S/C21H26N2O5/c1-14-20(21(25)28-15-9-5-3-2-4-6-10-15)17(13-19(24)22-14)16-11-7-8-12-18(16)23(26)27/h7-8,11-12,15,17H,2-6,9-10,13H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyKEMISNIEEGTGIH-QGZVFWFLSA-N
MW386.45 g/mol
LogP4.13
Rot. Bonds4

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

cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 7412596) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namecyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID7412596
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namecyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccccc2[N+](=O)[O-])CC(=O)N1
InChIInChI=1S/C21H26N2O5/c1-14-20(21(25)28-15-9-5-3-2-4-6-10-15)17(13-19(24)22-14)16-11-7-8-12-18(16)23(26)27/h7-8,11-12,15,17H,2-6,9-10,13H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyKEMISNIEEGTGIH-QGZVFWFLSA-N
XLogP4.13
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.13
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

cycloheptyl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7412704
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 (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

Frequently Asked Questions

What is the IUPAC name of cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 7412596) is cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccccc2[N+](=O)[O-])CC(=O)N1.
What is the InChIKey of cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is KEMISNIEEGTGIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-14-20(21(25)28-15-9-5-3-2-4-6-10-15)17(13-19(24)22-14)16-11-7-8-12-18(16)23(26)27/h7-8,11-12,15,17H,2-6,9-10,13H2,1H3,(H,22,24)/t17-/m1/s1.
What are the key properties of cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl (4R)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 7412596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).