2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid

C13H17NO3 — CID 24867908

IUPAC2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
SMILESO=C(O)C1CC=CC2CCN(C3CC3)C(=O)C21
InChIInChI=1S/C13H17NO3/c15-12-11-8(2-1-3-10(11)13(16)17)6-7-14(12)9-4-5-9/h1-2,8-11H,3-7H2,(H,16,17)
InChIKeyGDANCNZVAKZHEI-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.27
Rot. Bonds2

About 2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid

2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid (PubChem CID 24867908) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
PubChem CID24867908
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
SMILESO=C(O)C1CC=CC2CCN(C3CC3)C(=O)C21
InChIInChI=1S/C13H17NO3/c15-12-11-8(2-1-3-10(11)13(16)17)6-7-14(12)9-4-5-9/h1-2,8-11H,3-7H2,(H,16,17)
InChIKeyGDANCNZVAKZHEI-UHFFFAOYSA-N
XLogP1.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The IUPAC name of 2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid (CID 24867908) is 2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid is O=C(O)C1CC=CC2CCN(C3CC3)C(=O)C21.
What is the InChIKey of 2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The InChIKey is GDANCNZVAKZHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-12-11-8(2-1-3-10(11)13(16)17)6-7-14(12)9-4-5-9/h1-2,8-11H,3-7H2,(H,16,17).
What are the key properties of 2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid is sourced from PubChem (CID 24867908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).