2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone

C17H20N2O2 — CID 66484434

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone
SMILESO=C(c1ccncc1C#CCO)N1CCCC2CCCC21
InChIInChI=1S/C17H20N2O2/c20-11-3-6-14-12-18-9-8-15(14)17(21)19-10-2-5-13-4-1-7-16(13)19/h8-9,12-13,16,20H,1-2,4-5,7,10-11H2
InChIKeyQMUIOLSOJCVAKZ-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.83
Rot. Bonds1

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone (PubChem CID 66484434) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone
PubChem CID66484434
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone
SMILESO=C(c1ccncc1C#CCO)N1CCCC2CCCC21
InChIInChI=1S/C17H20N2O2/c20-11-3-6-14-12-18-9-8-15(14)17(21)19-10-2-5-13-4-1-7-16(13)19/h8-9,12-13,16,20H,1-2,4-5,7,10-11H2
InChIKeyQMUIOLSOJCVAKZ-UHFFFAOYSA-N
XLogP1.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone
CID 82753353
(2,4-dimethylpiperidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone
CID 66484614
(4-hydroxypiperidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone
CID 66483024
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-3-pyridinyl)methanone
CID 81245899
1-[3-(3-hydroxyprop-1-ynyl)pyridine-4-carbonyl]piperidine-3-carboxamide
CID 66482050
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(ethylamino)-4-pyridinyl]methanone
CID 105070449
[3-(4-hydroxybut-1-ynyl)-4-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 66482687
(4-amino-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 81242396
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)-4-pyridinyl]methanone
CID 115561134
N-cyclopropyl-3-(3-hydroxyprop-1-ynyl)-N-methylpyridine-4-carboxamide
CID 66484013
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 65324734
3-(3-hydroxyprop-1-ynyl)-N-(1-methylpiperidin-3-yl)pyridine-4-carboxamide
CID 66484211

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone (CID 66484434) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone is O=C(c1ccncc1C#CCO)N1CCCC2CCCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone?
The InChIKey is QMUIOLSOJCVAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c20-11-3-6-14-12-18-9-8-15(14)17(21)19-10-2-5-13-4-1-7-16(13)19/h8-9,12-13,16,20H,1-2,4-5,7,10-11H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone has a molecular weight of 284.36 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone is sourced from PubChem (CID 66484434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).