2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid

C17H19N5O4 — CID 120697988

IUPAC2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CCC2Cc3ccccc3NC2=O)nn1
InChIInChI=1S/C17H19N5O4/c23-15(18-8-13-9-22(21-20-13)10-16(24)25)6-5-12-7-11-3-1-2-4-14(11)19-17(12)26/h1-4,9,12H,5-8,10H2,(H,18,23)(H,19,26)(H,24,25)
InChIKeyVTPHJOQUADAWCJ-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.57
Rot. Bonds7

About 2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 120697988) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID120697988
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(CNC(=O)CCC2Cc3ccccc3NC2=O)nn1
InChIInChI=1S/C17H19N5O4/c23-15(18-8-13-9-22(21-20-13)10-16(24)25)6-5-12-7-11-3-1-2-4-14(11)19-17(12)26/h1-4,9,12H,5-8,10H2,(H,18,23)(H,19,26)(H,24,25)
InChIKeyVTPHJOQUADAWCJ-UHFFFAOYSA-N
XLogP0.57
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid with MolForge

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Related Compounds

N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 26006252
N-(2-hydroxyethyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 78839484
N-[(2-fluorophenyl)methyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 16621979
2-[4-[(3-phenylsulfanylpropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698198
N-[2-(1-adamantyl)ethyl]-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 18142430
N-(3-hydroxypropyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 78854593
3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 18134099
3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 134049503
methyl 2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]acetate
CID 134051213
N-(2-amino-2-ethylbutyl)-3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanamide
CID 119641050
2-[2-[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]phenyl]acetic acid
CID 119218504
3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 18143095

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid (CID 120697988) is 2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid is O=C(O)Cn1cc(CNC(=O)CCC2Cc3ccccc3NC2=O)nn1.
What is the InChIKey of 2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is VTPHJOQUADAWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c23-15(18-8-13-9-22(21-20-13)10-16(24)25)6-5-12-7-11-3-1-2-4-14(11)19-17(12)26/h1-4,9,12H,5-8,10H2,(H,18,23)(H,19,26)(H,24,25).
What are the key properties of 2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 357.37 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2-oxo-3,4-dihydro-1H-quinolin-3-yl)propanoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120697988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).