1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride

C13H25ClN2O — CID 119751074

IUPAC1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCCC2CCCC21.Cl
InChIInChI=1S/C13H24N2O.ClH/c1-14-9-3-8-13(16)15-10-4-6-11-5-2-7-12(11)15;/h11-12,14H,2-10H2,1H3;1H
InChIKeyGXRDHGQJEAWYKR-UHFFFAOYSA-N
MW260.81 g/mol
LogP2.20
Rot. Bonds4

About 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride (PubChem CID 119751074) has the molecular formula C13H25ClN2O and a molecular weight of 260.81 g/mol. Its IUPAC name is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
PubChem CID119751074
Molecular FormulaC13H25ClN2O
Molecular Weight260.81 g/mol
Exact Mass260.17
IUPAC Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCCC2CCCC21.Cl
InChIInChI=1S/C13H24N2O.ClH/c1-14-9-3-8-13(16)15-10-4-6-11-5-2-7-12(11)15;/h11-12,14H,2-10H2,1H3;1H
InChIKeyGXRDHGQJEAWYKR-UHFFFAOYSA-N
XLogP2.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(methylamino)propan-1-one
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1-(2-cyclohexylpyrrolidin-1-yl)-4-(propan-2-ylamino)butan-1-one
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1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-chloropentan-1-one
CID 65319414
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CID 119736624
6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-oxo-N-propylhexanamide
CID 66794351
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobutan-1-one
CID 63309531
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
2-[1-[4-(methylamino)butanoyl]pyrrolidin-2-yl]acetic acid
CID 61371159
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl)-4-(methylamino)butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride?
The IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride (CID 119751074) is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride?
The canonical SMILES for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride is CNCCCC(=O)N1CCCC2CCCC21.Cl.
What is the InChIKey of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride?
The InChIKey is GXRDHGQJEAWYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.ClH/c1-14-9-3-8-13(16)15-10-4-6-11-5-2-7-12(11)15;/h11-12,14H,2-10H2,1H3;1H.
What are the key properties of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride?
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride has a molecular weight of 260.81 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-(methylamino)butan-1-one;hydrochloride is sourced from PubChem (CID 119751074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).