ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

C17H18N2O6 — CID 88719613

IUPACethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cn(NC(C=O)CC)c2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C17H18N2O6/c1-3-10(8-20)18-19-7-12(17(22)23-4-2)16(21)11-5-14-15(6-13(11)19)25-9-24-14/h5-8,10,18H,3-4,9H2,1-2H3
InChIKeyDHHMQGCZFKWZFI-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.43
Rot. Bonds6

About ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (PubChem CID 88719613) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
PubChem CID88719613
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Nameethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
SMILESCCOC(=O)c1cn(NC(C=O)CC)c2cc3c(cc2c1=O)OCO3
InChIInChI=1S/C17H18N2O6/c1-3-10(8-20)18-19-7-12(17(22)23-4-2)16(21)11-5-14-15(6-13(11)19)25-9-24-14/h5-8,10,18H,3-4,9H2,1-2H3
InChIKeyDHHMQGCZFKWZFI-UHFFFAOYSA-N
XLogP1.43
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 171845228
methyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 14852082
cyclohexylmethyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 143573658
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
CID 3021289
methyl 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate
CID 78595997
2-morpholin-4-ylethyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 15048132
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
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59416186
3-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoic acid
CID 8022644
methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
CID 56698811

Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The IUPAC name of ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate (CID 88719613) is ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate.
What is the SMILES notation for ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The canonical SMILES for ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is CCOC(=O)c1cn(NC(C=O)CC)c2cc3c(cc2c1=O)OCO3.
What is the InChIKey of ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
The InChIKey is DHHMQGCZFKWZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-3-10(8-20)18-19-7-12(17(22)23-4-2)16(21)11-5-14-15(6-13(11)19)25-9-24-14/h5-8,10,18H,3-4,9H2,1-2H3.
What are the key properties of ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate?
ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-5-(1-oxobutan-2-ylamino)-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate is sourced from PubChem (CID 88719613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).