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

C15H23NO3 — CID 66794675

IUPAC6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C15H23NO3/c17-14(7-3-4-8-15(18)19)16-10-9-12-5-1-2-6-13(12)11-16/h6,12H,1-5,7-11H2,(H,18,19)
InChIKeyFIDXLLZNIODNPX-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.59
Rot. Bonds5

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

6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid (PubChem CID 66794675) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
PubChem CID66794675
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C15H23NO3/c17-14(7-3-4-8-15(18)19)16-10-9-12-5-1-2-6-13(12)11-16/h6,12H,1-5,7-11H2,(H,18,19)
InChIKeyFIDXLLZNIODNPX-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.59
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 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid (CID 66794675) is 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid is O=C(O)CCCCC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid?
The InChIKey is FIDXLLZNIODNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c17-14(7-3-4-8-15(18)19)16-10-9-12-5-1-2-6-13(12)11-16/h6,12H,1-5,7-11H2,(H,18,19).
What are the key properties of 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid?
6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.59, 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-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid is sourced from PubChem (CID 66794675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).