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

C18H21NO2 — CID 65324734

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1cccc(C#CCO)c1)N1CCCC2CCCC21
InChIInChI=1S/C18H21NO2/c20-12-4-6-14-5-1-8-16(13-14)18(21)19-11-3-9-15-7-2-10-17(15)19/h1,5,8,13,15,17,20H,2-3,7,9-12H2
InChIKeyMGECTAQJNOAEBC-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.44
Rot. Bonds1

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

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 65324734) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID65324734
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1cccc(C#CCO)c1)N1CCCC2CCCC21
InChIInChI=1S/C18H21NO2/c20-12-4-6-14-5-1-8-16(13-14)18(21)19-11-3-9-15-7-2-10-17(15)19/h1,5,8,13,15,17,20H,2-3,7,9-12H2
InChIKeyMGECTAQJNOAEBC-UHFFFAOYSA-N
XLogP2.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 82753345
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide
CID 60822366
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
CID 43628135
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
(3-aminophenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone;hydrochloride
CID 119721797
(2,5-dimethylmorpholin-4-yl)-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817027
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]methanone
CID 66484434
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889274
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022

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)phenyl]methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 65324734) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]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)phenyl]methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone is O=C(c1cccc(C#CCO)c1)N1CCCC2CCCC21.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is MGECTAQJNOAEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c20-12-4-6-14-5-1-8-16(13-14)18(21)19-11-3-9-15-7-2-10-17(15)19/h1,5,8,13,15,17,20H,2-3,7,9-12H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 283.37 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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)phenyl]methanone is sourced from PubChem (CID 65324734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).