ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate

C20H22N4O6 — CID 118714076

IUPACethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2ccc(C)cc2c1=O
InChIInChI=1S/C20H22N4O6/c1-4-30-20(27)16-11-22(17-6-5-12(2)7-15(17)19(16)26)9-14(25)10-23-13(3)21-8-18(23)24(28)29/h5-8,11,14,25H,4,9-10H2,1-3H3
InChIKeyVQWLJIMSTZZFKQ-UHFFFAOYSA-N
MW414.42 g/mol
LogP1.96
Rot. Bonds7

About ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate

ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 118714076) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate
PubChem CID118714076
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Nameethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2ccc(C)cc2c1=O
InChIInChI=1S/C20H22N4O6/c1-4-30-20(27)16-11-22(17-6-5-12(2)7-15(17)19(16)26)9-14(25)10-23-13(3)21-8-18(23)24(28)29/h5-8,11,14,25H,4,9-10H2,1-3H3
InChIKeyVQWLJIMSTZZFKQ-UHFFFAOYSA-N
XLogP1.96
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 6,8-dichloro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
CID 118714080
(2R)-3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
CID 86310263
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
CID 134131516
ethyl 1-[(1-bromonaphthalen-2-yl)methyl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 138970467
ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate
CID 90894244
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 143904209
calcium;1-chloro-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol;hydride
CID 175230485
1-(2,6-dichlorophenoxy)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 109411147
ethyl 6-bromo-1-[(2,4-dimethylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674276
1-(dipropylamino)-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
CID 11300601
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate (CID 118714076) is ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC(O)Cn2c([N+](=O)[O-])cnc2C)c2ccc(C)cc2c1=O.
What is the InChIKey of ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is VQWLJIMSTZZFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-4-30-20(27)16-11-22(17-6-5-12(2)7-15(17)19(16)26)9-14(25)10-23-13(3)21-8-18(23)24(28)29/h5-8,11,14,25H,4,9-10H2,1-3H3.
What are the key properties of ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate?
ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118714076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).