2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C23H30N4O5 — CID 23630665

IUPAC2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCC2CCCCC2)C(c2ncc([N+](=O)[O-])n2C)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H30N4O5/c1-14-19(23(29)32-12-11-15-7-4-3-5-8-15)21(20-16(25-14)9-6-10-17(20)28)22-24-13-18(26(22)2)27(30)31/h13,15,21,25H,3-12H2,1-2H3
InChIKeyGIVCTDDANYYDBR-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.81
Rot. Bonds6

About 2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 23630665) has the molecular formula C23H30N4O5 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID23630665
Molecular FormulaC23H30N4O5
Molecular Weight442.52 g/mol
Exact Mass442.22
IUPAC Name2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCC2CCCCC2)C(c2ncc([N+](=O)[O-])n2C)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H30N4O5/c1-14-19(23(29)32-12-11-15-7-4-3-5-8-15)21(20-16(25-14)9-6-10-17(20)28)22-24-13-18(26(22)2)27(30)31/h13,15,21,25H,3-12H2,1-2H3
InChIKeyGIVCTDDANYYDBR-UHFFFAOYSA-N
XLogP3.81
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10992121
benzyl 5-(diethylcarbamoyl)-2,6-dimethyl-4-(1-methyl-5-nitroimidazol-2-yl)-1,4-dihydropyridine-3-carboxylate
CID 24889734
cycloheptyl 2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2917369
2-phenylethyl (4R)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123271
2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110372
ethyl (4S)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721403
(4-methoxyphenyl)methyl (4R)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361271
ethyl (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94842089
ethyl (4R)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 721479
propyl 4-(4-ethylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847606
cyclopentyl 2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3839222
methyl (4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51416486

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 23630665) is 2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCC2CCCCC2)C(c2ncc([N+](=O)[O-])n2C)C2=C(CCCC2=O)N1.
What is the InChIKey of 2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is GIVCTDDANYYDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5/c1-14-19(23(29)32-12-11-15-7-4-3-5-8-15)21(20-16(25-14)9-6-10-17(20)28)22-24-13-18(26(22)2)27(30)31/h13,15,21,25H,3-12H2,1-2H3.
What are the key properties of 2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 442.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl 2-methyl-4-(1-methyl-5-nitroimidazol-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 23630665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).