3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one

C22H24N2O3 — CID 10522796

IUPAC3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one
SMILESO=C(C#CC1=C(C#CC(=O)N2CCCCC2)[C@H]2C=C[C@@H]1O2)N1CCCCC1
InChIInChI=1S/C22H24N2O3/c25-21(23-13-3-1-4-14-23)11-7-17-18(20-10-9-19(17)27-20)8-12-22(26)24-15-5-2-6-16-24/h9-10,19-20H,1-6,13-16H2/t19-,20+
InChIKeySGKRFGUJMJJAKU-BGYRXZFFSA-N
MW364.45 g/mol
LogP1.65
Rot. Bonds

About 3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one

3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one (PubChem CID 10522796) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one
PubChem CID10522796
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one
SMILESO=C(C#CC1=C(C#CC(=O)N2CCCCC2)[C@H]2C=C[C@@H]1O2)N1CCCCC1
InChIInChI=1S/C22H24N2O3/c25-21(23-13-3-1-4-14-23)11-7-17-18(20-10-9-19(17)27-20)8-12-22(26)24-15-5-2-6-16-24/h9-10,19-20H,1-6,13-16H2/t19-,20+
InChIKeySGKRFGUJMJJAKU-BGYRXZFFSA-N
XLogP1.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one with MolForge

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Related Compounds

1-(azetidin-1-yl)but-2-yn-1-one
CID 130809190
3-(3-methoxyphenyl)-1-piperidin-1-ylprop-2-yn-1-one
CID 134965190
1-(azetidin-1-yl)prop-2-yn-1-one
CID 131225344
[3,5-bis(pyrrolidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 171722697
1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid
CID 63007154
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
1,4,8-triazacyclotetradecane-1,4,8-tricarbonyl chloride
CID 59661795
azocan-1-yl-(3,5-difluorophenyl)methanone
CID 86976941
5-(piperidine-1-carbonyl)benzene-1,3-dicarbonyl chloride
CID 156548712
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441
(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
3-oxo-3-[4-(piperidine-1-carbonyl)phenyl]propanenitrile
CID 170943865

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one?
The IUPAC name of 3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one (CID 10522796) is 3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one.
What is the SMILES notation for 3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one?
The canonical SMILES for 3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one is O=C(C#CC1=C(C#CC(=O)N2CCCCC2)[C@H]2C=C[C@@H]1O2)N1CCCCC1.
What is the InChIKey of 3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one?
The InChIKey is SGKRFGUJMJJAKU-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H24N2O3/c25-21(23-13-3-1-4-14-23)11-7-17-18(20-10-9-19(17)27-20)8-12-22(26)24-15-5-2-6-16-24/h9-10,19-20H,1-6,13-16H2/t19-,20+.
What are the key properties of 3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one?
3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one has a molecular weight of 364.45 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,4S)-3-(3-oxo-3-piperidin-1-ylprop-1-ynyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-piperidin-1-ylprop-2-yn-1-one is sourced from PubChem (CID 10522796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).