3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid

C16H20N4O3 — CID 138028735

IUPAC3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
SMILESCn1nc(CN2CC(CCC(=O)O)Cc3ccccc32)[nH]c1=O
InChIInChI=1S/C16H20N4O3/c1-19-16(23)17-14(18-19)10-20-9-11(6-7-15(21)22)8-12-4-2-3-5-13(12)20/h2-5,11H,6-10H2,1H3,(H,21,22)(H,17,18,23)
InChIKeyNANBRTOFWPTXOV-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.15
Rot. Bonds5

About 3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid

3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid (PubChem CID 138028735) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
PubChem CID138028735
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
SMILESCn1nc(CN2CC(CCC(=O)O)Cc3ccccc32)[nH]c1=O
InChIInChI=1S/C16H20N4O3/c1-19-16(23)17-14(18-19)10-20-9-11(6-7-15(21)22)8-12-4-2-3-5-13(12)20/h2-5,11H,6-10H2,1H3,(H,21,22)(H,17,18,23)
InChIKeyNANBRTOFWPTXOV-UHFFFAOYSA-N
XLogP1.15
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
CID 167943243
3-[1-(1-methyl-6-oxopyridine-2-carbonyl)-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
CID 138028697
5-[(2,2-dimethyl-3H-indol-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 137195974
3-[1-(5-methylpyrazine-2-carbonyl)-3,4-dihydro-2H-quinolin-3-yl]propanoic acid
CID 138028704
1-[(3R)-1-benzyl-3,4-dihydro-2H-quinolin-3-yl]ethanone
CID 22882347
1-[(4-methylthiadiazol-5-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 167922860
3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]propanoic acid
CID 112514282
2-(3-carbamoyl-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 119958653
1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106903104
3-(1-methyl-3,4-dihydro-2H-quinolin-3-yl)propan-1-ol
CID 3590448
1-(2-hydroxypropyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 106902910
1-[(5-oxopyrrolidin-2-yl)methyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 107530439

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid (CID 138028735) is 3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid is Cn1nc(CN2CC(CCC(=O)O)Cc3ccccc32)[nH]c1=O.
What is the InChIKey of 3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
The InChIKey is NANBRTOFWPTXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-19-16(23)17-14(18-19)10-20-9-11(6-7-15(21)22)8-12-4-2-3-5-13(12)20/h2-5,11H,6-10H2,1H3,(H,21,22)(H,17,18,23).
What are the key properties of 3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid?
3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]propanoic acid is sourced from PubChem (CID 138028735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).