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

C10H15NO2 — CID 68564028

IUPAC1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid
SMILESO=C(O)C1C=C2CNCCC2CC1
InChIInChI=1S/C10H15NO2/c12-10(13)8-2-1-7-3-4-11-6-9(7)5-8/h5,7-8,11H,1-4,6H2,(H,12,13)
InChIKeyITFTZUGZONAOHN-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.02
Rot. Bonds1

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

1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid (PubChem CID 68564028) 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-7-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid
PubChem CID68564028
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid
SMILESO=C(O)C1C=C2CNCCC2CC1
InChIInChI=1S/C10H15NO2/c12-10(13)8-2-1-7-3-4-11-6-9(7)5-8/h5,7-8,11H,1-4,6H2,(H,12,13)
InChIKeyITFTZUGZONAOHN-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
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

1,2,3,4,4a,5,6,7-Octahydroisoquinoline-3-carboxylic acid
CID 54184703
(2S,4aR)-1,2,3,4,4a,5,8,8a-octahydroquinoline-2-carboxylic acid
CID 69707765
1,2,3,4,4a,5,8,8a-Octahydroquinoline-2-carboxylic acid
CID 69708064
(2S,4aS)-1,2,3,4,4a,5,8,8a-octahydroquinoline-2-carboxylic acid
CID 69708512
3-(1,2,3,6-Tetrahydropyridin-4-yl)butanoic acid
CID 89853264
1,2,3,4,4a,5,6,7-Octahydroisoquinoline-8-carboxylic acid
CID 91306380
2-Cyclohexa-1,5-dien-1-yl-2-piperidin-2-ylacetic acid
CID 124002294
1,2,3,4,8,8a-Hexahydroisoquinoline-3-carboxylic acid
CID 134570314
2-[4-(Methylaminomethyl)cyclohexen-1-yl]acetic acid
CID 146176177
(3S)-1,2,3,4,8,8a-hexahydroisoquinoline-3-carboxylic acid
CID 156301240
8-methylidene-2,3,4,8a-tetrahydro-1H-quinoline-4-carboxylic acid
CID 164104466
5-(Piperidin-4-ylmethyl)hex-5-enoic acid
CID 167244892

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid?
The IUPAC name of 1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid (CID 68564028) is 1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid is O=C(O)C1C=C2CNCCC2CC1.
What is the InChIKey of 1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid?
The InChIKey is ITFTZUGZONAOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c12-10(13)8-2-1-7-3-4-11-6-9(7)5-8/h5,7-8,11H,1-4,6H2,(H,12,13).
What are the key properties of 1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid?
1,2,3,4,4a,5,6,7-octahydroisoquinoline-7-carboxylic acid has a molecular weight of 181.23 g/mol, XLogP of 1.02, 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-7-carboxylic acid is sourced from PubChem (CID 68564028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).