tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate

C20H21N5O5 — CID 175539351

IUPACtert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate
SMILESCON(CC=O)C(=O)c1ccnc2ccc(-n3cc(C(=O)OC(C)(C)C)nn3)cc12
InChIInChI=1S/C20H21N5O5/c1-20(2,3)30-19(28)17-12-24(23-22-17)13-5-6-16-15(11-13)14(7-8-21-16)18(27)25(29-4)9-10-26/h5-8,10-12H,9H2,1-4H3
InChIKeyDCNLJUIQMZZJHY-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.97
Rot. Bonds6

About tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate

tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate (PubChem CID 175539351) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate
PubChem CID175539351
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Nametert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate
SMILESCON(CC=O)C(=O)c1ccnc2ccc(-n3cc(C(=O)OC(C)(C)C)nn3)cc12
InChIInChI=1S/C20H21N5O5/c1-20(2,3)30-19(28)17-12-24(23-22-17)13-5-6-16-15(11-13)14(7-8-21-16)18(27)25(29-4)9-10-26/h5-8,10-12H,9H2,1-4H3
InChIKeyDCNLJUIQMZZJHY-UHFFFAOYSA-N
XLogP1.97
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate
CID 166485702
methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate
CID 166485805
2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
CID 175539322
2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
CID 166485840
tert-butyl 6-[(2R,3R)-3-(methoxymethyl)-2-methylmorpholin-4-yl]quinoline-4-carboxylate
CID 164532834
tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate
CID 167118413
tert-butyl 6-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carboxylate
CID 164533103
tert-butyl 6-[(2S)-2-methylpyrrolidin-1-yl]quinoline-4-carboxylate
CID 164532802
tert-butyl 6-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)quinoline-4-carboxylate
CID 164532573
tert-butyl 6-[(3R)-3-methylmorpholin-4-yl]quinoline-4-carboxylate
CID 164532532
tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate
CID 164533128
tert-butyl 6-[(3S)-3-methyl-2-oxopiperidin-1-yl]quinoline-4-carboxylate
CID 164532886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate (CID 175539351) is tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate is CON(CC=O)C(=O)c1ccnc2ccc(-n3cc(C(=O)OC(C)(C)C)nn3)cc12.
What is the InChIKey of tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate?
The InChIKey is DCNLJUIQMZZJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-20(2,3)30-19(28)17-12-24(23-22-17)13-5-6-16-15(11-13)14(7-8-21-16)18(27)25(29-4)9-10-26/h5-8,10-12H,9H2,1-4H3.
What are the key properties of tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate?
tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate has a molecular weight of 411.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate is sourced from PubChem (CID 175539351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).