1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one

C19H19N3O2 — CID 129317904

IUPAC1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one
SMILESO=C(C=CN1CC2CC1CN2c1ccccn1)c1ccccc1O
InChIInChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2
InChIKeyINAICWLVUAKEPB-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.45
Rot. Bonds4

About 1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one

1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one (PubChem CID 129317904) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one
PubChem CID129317904
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one
SMILESO=C(C=CN1CC2CC1CN2c1ccccn1)c1ccccc1O
InChIInChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2
InChIKeyINAICWLVUAKEPB-UHFFFAOYSA-N
XLogP2.45
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[(4S)-5-[6-(aminomethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 155739635
(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(4-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 167579400
6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[6-[8-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoylamino]hexyl]pyridine-3-carboxamide
CID 167609087
(4-phenylimidazol-1-yl)-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 118689730
2-tert-butyl-5-methylsulfonylpyridine;2-tert-butyl-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 162085738
3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167386887
N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]-N'-[2-[4-[(1S,4S)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]ethyl]pentanediamide;methane
CID 167573183
[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-[(1S,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 71009966
3-methyl-2-[(1R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-pyrimidin-4-ylpyrimidin-4-one
CID 25253180
5-(aminomethyl)-1-pyridin-2-ylpyrrolidin-3-ol
CID 130855888
(4-methyl-1-pyridin-2-ylpyrrolidin-2-yl)methanol
CID 59118037
5-fluoro-2-[[(1R,4S)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1H-indole
CID 15967656

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one (CID 129317904) is 1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one is O=C(C=CN1CC2CC1CN2c1ccccn1)c1ccccc1O.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one?
The InChIKey is INAICWLVUAKEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2.
What are the key properties of 1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one?
1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one has a molecular weight of 321.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-(5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 129317904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).