1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one

C14H26N2O — CID 43650387

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one
SMILESCCCC(N)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H26N2O/c1-2-5-13(15)14(17)16-9-8-11-6-3-4-7-12(11)10-16/h11-13H,2-10,15H2,1H3
InChIKeyHXUXBQXISOWLHK-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.15
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one (PubChem CID 43650387) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one
PubChem CID43650387
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one
SMILESCCCC(N)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H26N2O/c1-2-5-13(15)14(17)16-9-8-11-6-3-4-7-12(11)10-16/h11-13H,2-10,15H2,1H3
InChIKeyHXUXBQXISOWLHK-UHFFFAOYSA-N
XLogP2.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one with MolForge

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Related Compounds

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-aminopentan-1-one;hydrochloride
CID 119326391
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
CID 43620385
2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
CID 112624987
2-amino-1-(3-methylpiperidin-1-yl)pentan-1-one
CID 43649995
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-amino-4-(triazol-2-yl)butan-1-one
CID 66988952
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-N'-hydroxypentanimidamide
CID 76924781
2-amino-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 63167118
(2S)-2-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 93318647
1-[(2R)-2-aminopentanoyl]pyrrolidine-3-carboxylic acid
CID 103848580
2-amino-1-(4-hydroxy-3-methylpiperidin-1-yl)pentan-1-one
CID 114678311
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-aminopentan-1-one
CID 93371854
(2S)-2-amino-1-[4-(dimethylamino)piperidin-1-yl]pentan-1-one
CID 93255628

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one (CID 43650387) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one is CCCC(N)C(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one?
The InChIKey is HXUXBQXISOWLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-2-5-13(15)14(17)16-9-8-11-6-3-4-7-12(11)10-16/h11-13H,2-10,15H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one has a molecular weight of 238.37 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one is sourced from PubChem (CID 43650387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).