1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one

C16H16N2O — CID 51346071

IUPAC1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cnc2ccccc2c1
InChIInChI=1S/C16H16N2O/c1-2-16(19)18-9-5-8-15(18)13-10-12-6-3-4-7-14(12)17-11-13/h2-4,6-7,10-11,15H,1,5,8-9H2
InChIKeyXYEAKAPWWDBVCX-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.08
Rot. Bonds2

About 1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one

1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 51346071) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID51346071
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cnc2ccccc2c1
InChIInChI=1S/C16H16N2O/c1-2-16(19)18-9-5-8-15(18)13-10-12-6-3-4-7-14(12)17-11-13/h2-4,6-7,10-11,15H,1,5,8-9H2
InChIKeyXYEAKAPWWDBVCX-UHFFFAOYSA-N
XLogP3.08
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-quinolin-3-ylpyrrolidin-1-yl]ethanone
CID 124500175
phenyl-[(2R)-2-quinolin-3-ylpyrrolidin-1-yl]methanone
CID 124500188
1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 136572486
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
3-[(2R)-1-propan-2-ylpyrrolidin-2-yl]quinoline
CID 124500180
3-(1-butylpyrrolidin-2-yl)quinoline
CID 102543349
3-[(2R)-1-butylpyrrolidin-2-yl]quinoline
CID 124500186
1-quinolin-3-ylprop-2-en-1-one
CID 103453657
phenyl-[(2R)-2-quinolin-6-ylpiperidin-1-yl]methanone
CID 124501089
1-[2-(furan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 51346068
1-[(2R)-2-(4-quinolin-2-ylpiperazine-1-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 172889285
5-quinolin-3-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82557216

Frequently Asked Questions

What is the IUPAC name of 1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one (CID 51346071) is 1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCCC1c1cnc2ccccc2c1.
What is the InChIKey of 1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is XYEAKAPWWDBVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-2-16(19)18-9-5-8-15(18)13-10-12-6-3-4-7-14(12)17-11-13/h2-4,6-7,10-11,15H,1,5,8-9H2.
What are the key properties of 1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one?
1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 252.32 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 51346071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).