1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one

C14H23NO2 — CID 123654969

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one
SMILESO=C(CCCCO)N1CCC2CCCC=C2C1
InChIInChI=1S/C14H23NO2/c16-10-4-3-7-14(17)15-9-8-12-5-1-2-6-13(12)11-15/h6,12,16H,1-5,7-11H2
InChIKeyVIGZTUWVBOCLHU-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.11
Rot. Bonds4

About 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one (PubChem CID 123654969) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one
PubChem CID123654969
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one
SMILESO=C(CCCCO)N1CCC2CCCC=C2C1
InChIInChI=1S/C14H23NO2/c16-10-4-3-7-14(17)15-9-8-12-5-1-2-6-13(12)11-15/h6,12,16H,1-5,7-11H2
InChIKeyVIGZTUWVBOCLHU-UHFFFAOYSA-N
XLogP2.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one (CID 123654969) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one is O=C(CCCCO)N1CCC2CCCC=C2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one?
The InChIKey is VIGZTUWVBOCLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c16-10-4-3-7-14(17)15-9-8-12-5-1-2-6-13(12)11-15/h6,12,16H,1-5,7-11H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one has a molecular weight of 237.34 g/mol, XLogP of 2.11, 4 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-hexahydro-1H-isoquinolin-2-yl)-5-hydroxypentan-1-one is sourced from PubChem (CID 123654969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).