1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid

C10H13NO2 — CID 69428257

IUPAC1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1CC2C=CC=CC2CN1
InChIInChI=1S/C10H13NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,7-9,11H,5-6H2,(H,12,13)
InChIKeySRSFTVRVUFBMIT-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.79
Rot. Bonds1

About 1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid

1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid (PubChem CID 69428257) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid
PubChem CID69428257
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1CC2C=CC=CC2CN1
InChIInChI=1S/C10H13NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,7-9,11H,5-6H2,(H,12,13)
InChIKeySRSFTVRVUFBMIT-UHFFFAOYSA-N
XLogP0.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid (CID 69428257) is 1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid is O=C(O)C1CC2C=CC=CC2CN1.
What is the InChIKey of 1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid?
The InChIKey is SRSFTVRVUFBMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,7-9,11H,5-6H2,(H,12,13).
What are the key properties of 1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid?
1,2,3,4,4a,8a-hexahydroisoquinoline-3-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 0.79, 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,8a-hexahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 69428257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).