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

C15H25NO3 — CID 43620227

IUPAC6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H25NO3/c17-14(7-3-4-8-15(18)19)16-10-9-12-5-1-2-6-13(12)11-16/h12-13H,1-11H2,(H,18,19)
InChIKeyORNMVTQBNGVFCS-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.67
Rot. Bonds5

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

6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid (PubChem CID 43620227) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
PubChem CID43620227
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H25NO3/c17-14(7-3-4-8-15(18)19)16-10-9-12-5-1-2-6-13(12)11-16/h12-13H,1-11H2,(H,18,19)
InChIKeyORNMVTQBNGVFCS-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.67
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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(methylamino)butan-1-one
CID 54924244
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromopropan-1-one
CID 66795198
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-9-phenylnonane-1,5-dione
CID 153011758
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione
CID 159313344
6-oxo-6-(3-piperidin-1-ylpyrrolidin-1-yl)hexanoic acid
CID 63168060
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-10-cyclohexyl-7-methyldecan-1-one
CID 90918973
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)pentan-1-one
CID 123600450
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 43620418
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181
5-oxo-5-(3-piperidin-1-ylpyrrolidin-1-yl)pentanoic acid
CID 63168015
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid
CID 63150889
1-(3-piperidin-4-ylpyrrolidin-1-yl)heptan-1-one
CID 115276420

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid (CID 43620227) is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid is O=C(O)CCCCC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid?
The InChIKey is ORNMVTQBNGVFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c17-14(7-3-4-8-15(18)19)16-10-9-12-5-1-2-6-13(12)11-16/h12-13H,1-11H2,(H,18,19).
What are the key properties of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid?
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid is sourced from PubChem (CID 43620227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).