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

C19H20N4O7 — CID 118714074

IUPACethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(OC)cc2c1=O
InChIInChI=1S/C19H20N4O7/c1-3-30-19(26)15-9-22(16-5-4-13(29-2)6-14(16)18(15)25)8-12(24)7-21-10-17(20-11-21)23(27)28/h4-6,9-12,24H,3,7-8H2,1-2H3
InChIKeyXXXBANDDAAHOKX-UHFFFAOYSA-N
MW416.39 g/mol
LogP1.35
Rot. Bonds8

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

ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 118714074) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID118714074
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC Nameethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(OC)cc2c1=O
InChIInChI=1S/C19H20N4O7/c1-3-30-19(26)15-9-22(16-5-4-13(29-2)6-14(16)18(15)25)8-12(24)7-21-10-17(20-11-21)23(27)28/h4-6,9-12,24H,3,7-8H2,1-2H3
InChIKeyXXXBANDDAAHOKX-UHFFFAOYSA-N
XLogP1.35
TPSA138.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Cyclopropyl-6-fluoro-8-methoxy-7-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 126540257
7-[3-[[3-(2-Chloro-4-nitroimidazol-1-yl)-2-hydroxypropyl]-methylamino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 73335260
7-[(4aS,7aS)-1-[(2R)-2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 73335362
Ethyl 6,8-difluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
CID 118714067
Ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 118714068
Ethyl 6-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
CID 118714069
Ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 118714070
Ethyl 8-fluoro-1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
CID 118714073
Ethyl 6,8-difluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
CID 118714075
Ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 118714076
Ethyl 6-fluoro-1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxoquinoline-3-carboxylate
CID 118714077
Ethyl 1-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
CID 118714078

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate (CID 118714074) is ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(OC)cc2c1=O.
What is the InChIKey of ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is XXXBANDDAAHOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7/c1-3-30-19(26)15-9-22(16-5-4-13(29-2)6-14(16)18(15)25)8-12(24)7-21-10-17(20-11-21)23(27)28/h4-6,9-12,24H,3,7-8H2,1-2H3.
What are the key properties of ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate?
ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 416.39 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118714074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).