1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid

C10H15NO2 — CID 54184703

IUPAC1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1CC2CCCC=C2CN1
InChIInChI=1S/C10H15NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h4,7,9,11H,1-3,5-6H2,(H,12,13)
InChIKeyPEHACXLGDNMUGB-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.16
Rot. Bonds1

About 1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid

1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid (PubChem CID 54184703) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid
PubChem CID54184703
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1CC2CCCC=C2CN1
InChIInChI=1S/C10H15NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h4,7,9,11H,1-3,5-6H2,(H,12,13)
InChIKeyPEHACXLGDNMUGB-UHFFFAOYSA-N
XLogP1.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid (CID 54184703) is 1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid is O=C(O)C1CC2CCCC=C2CN1.
What is the InChIKey of 1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid?
The InChIKey is PEHACXLGDNMUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h4,7,9,11H,1-3,5-6H2,(H,12,13).
What are the key properties of 1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid?
1,2,3,4,4a,5,6,7-octahydroisoquinoline-3-carboxylic acid has a molecular weight of 181.23 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 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-octahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 54184703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).