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

C20H21N5O5 — CID 166485702

IUPACtert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate
SMILESCOC(=O)CNC(=O)c1ccnc2ccc(-n3cc(C(=O)OC(C)(C)C)nn3)cc12
InChIInChI=1S/C20H21N5O5/c1-20(2,3)30-19(28)16-11-25(24-23-16)12-5-6-15-14(9-12)13(7-8-21-15)18(27)22-10-17(26)29-4/h5-9,11H,10H2,1-4H3,(H,22,27)
InChIKeyPDEKDJVIQQDVFX-UHFFFAOYSA-N
MW411.42 g/mol
LogP1.67
Rot. Bonds5

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

tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate (PubChem CID 166485702) has the molecular formula C20H21N5O5 and a molecular weight of 411.42 g/mol. Its IUPAC name is tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate
PubChem CID166485702
Molecular FormulaC20H21N5O5
Molecular Weight411.42 g/mol
Exact Mass411.15
IUPAC Nametert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate
SMILESCOC(=O)CNC(=O)c1ccnc2ccc(-n3cc(C(=O)OC(C)(C)C)nn3)cc12
InChIInChI=1S/C20H21N5O5/c1-20(2,3)30-19(28)16-11-25(24-23-16)12-5-6-15-14(9-12)13(7-8-21-15)18(27)22-10-17(26)29-4/h5-9,11H,10H2,1-4H3,(H,22,27)
InChIKeyPDEKDJVIQQDVFX-UHFFFAOYSA-N
XLogP1.67
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetate
CID 166485805
tert-butyl 1-[4-[methoxy(2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate
CID 175539351
2-[[6-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
CID 166485840
2-[[6-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]-propylcarbamoyl]triazol-1-yl]quinoline-4-carbonyl]amino]acetic acid
CID 175539322
methyl 2-[(1-phenyltriazole-4-carbonyl)amino]acetate
CID 43066587
6-[4-(3-aminopropylcarbamoyl)triazol-1-yl]-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 166485817
tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate
CID 170539767
tert-butyl 2-[(7-ethoxyquinoline-4-carbonyl)amino]acetate
CID 174250162
2-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinoline-4-carbonyl]amino]acetic acid
CID 146810072
methyl 6-(3,3-dimethylazetidin-1-yl)quinoline-4-carboxylate
CID 164532925
2-[[6-(2-fluoropropan-2-yl)quinoline-4-carbonyl]amino]acetic acid
CID 170451406
tert-butyl 6-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carboxylate
CID 164533103

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate (CID 166485702) is tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate is COC(=O)CNC(=O)c1ccnc2ccc(-n3cc(C(=O)OC(C)(C)C)nn3)cc12.
What is the InChIKey of tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate?
The InChIKey is PDEKDJVIQQDVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5/c1-20(2,3)30-19(28)16-11-25(24-23-16)12-5-6-15-14(9-12)13(7-8-21-15)18(27)22-10-17(26)29-4/h5-9,11H,10H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate?
tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate has a molecular weight of 411.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-6-yl]triazole-4-carboxylate is sourced from PubChem (CID 166485702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).