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

C19H20N4O6 — CID 118714068

IUPACethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(C)cc2c1=O
InChIInChI=1S/C19H20N4O6/c1-3-29-19(26)15-9-22(16-5-4-12(2)6-14(16)18(15)25)8-13(24)7-21-10-17(20-11-21)23(27)28/h4-6,9-11,13,24H,3,7-8H2,1-2H3
InChIKeyVLLVFAVRWFAWIN-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.65
Rot. Bonds7

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

ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate (PubChem CID 118714068) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate
PubChem CID118714068
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Nameethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(C)cc2c1=O
InChIInChI=1S/C19H20N4O6/c1-3-29-19(26)15-9-22(16-5-4-12(2)6-14(16)18(15)25)8-13(24)7-21-10-17(20-11-21)23(27)28/h4-6,9-11,13,24H,3,7-8H2,1-2H3
InChIKeyVLLVFAVRWFAWIN-UHFFFAOYSA-N
XLogP1.65
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate (CID 118714068) is ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC(O)Cn2cnc([N+](=O)[O-])c2)c2ccc(C)cc2c1=O.
What is the InChIKey of ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate?
The InChIKey is VLLVFAVRWFAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-3-29-19(26)15-9-22(16-5-4-12(2)6-14(16)18(15)25)8-13(24)7-21-10-17(20-11-21)23(27)28/h4-6,9-11,13,24H,3,7-8H2,1-2H3.
What are the key properties of ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate?
ethyl 1-[2-hydroxy-3-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate has a molecular weight of 400.39 g/mol, XLogP of 1.65, 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-(4-nitroimidazol-1-yl)propyl]-6-methyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118714068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).