1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid

C16H18N2O3 — CID 116678587

IUPAC1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESCC(C(=O)N1CCC(C(=O)O)c2ccccc21)=C1CNC1
InChIInChI=1S/C16H18N2O3/c1-10(11-8-17-9-11)15(19)18-7-6-13(16(20)21)12-4-2-3-5-14(12)18/h2-5,13,17H,6-9H2,1H3,(H,20,21)
InChIKeyHUPHKAHWGKHOBK-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.51
Rot. Bonds2

About 1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid

1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid (PubChem CID 116678587) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
PubChem CID116678587
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESCC(C(=O)N1CCC(C(=O)O)c2ccccc21)=C1CNC1
InChIInChI=1S/C16H18N2O3/c1-10(11-8-17-9-11)15(19)18-7-6-13(16(20)21)12-4-2-3-5-14(12)18/h2-5,13,17H,6-9H2,1H3,(H,20,21)
InChIKeyHUPHKAHWGKHOBK-UHFFFAOYSA-N
XLogP1.51
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(dimethylaminocarbamoyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 83019475
(4R)-1-(5-methylthiophene-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 129395089
1-(5-methylfuran-3-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 114819137
1-[3-(2-oxo-1-pyridinyl)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 154746476
1-[2-(2-methylcyclohexyl)oxyacetyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 154742281
1-(azetidin-1-ylsulfonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 136551723
1-(4-amino-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 59657880
1-(piperidine-4-carbonyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565075
1-(2-propoxyethyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 106454791
(3S)-1-(3-methylbut-2-enoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124575403
1-[(Z)-2-methylpent-2-enoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565007
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The IUPAC name of 1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid (CID 116678587) is 1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid.
What is the SMILES notation for 1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The canonical SMILES for 1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid is CC(C(=O)N1CCC(C(=O)O)c2ccccc21)=C1CNC1.
What is the InChIKey of 1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The InChIKey is HUPHKAHWGKHOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10(11-8-17-9-11)15(19)18-7-6-13(16(20)21)12-4-2-3-5-14(12)18/h2-5,13,17H,6-9H2,1H3,(H,20,21).
What are the key properties of 1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-3-ylidene)propanoyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 116678587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).