(4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid

C17H19NO3 — CID 59529029

IUPAC(4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
SMILESO=C(O)[C@H]1CC=C[C@H]2CCN(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C17H19NO3/c19-16-15-13(7-4-8-14(15)17(20)21)9-10-18(16)11-12-5-2-1-3-6-12/h1-7,13-15H,8-11H2,(H,20,21)/t13-,14-,15+/m0/s1
InChIKeyIFBYTHXLAPHEFZ-SOUVJXGZSA-N
MW285.34 g/mol
LogP2.31
Rot. Bonds3

About (4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid

(4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid (PubChem CID 59529029) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name(4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
PubChem CID59529029
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
SMILESO=C(O)[C@H]1CC=C[C@H]2CCN(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C17H19NO3/c19-16-15-13(7-4-8-14(15)17(20)21)9-10-18(16)11-12-5-2-1-3-6-12/h1-7,13-15H,8-11H2,(H,20,21)/t13-,14-,15+/m0/s1
InChIKeyIFBYTHXLAPHEFZ-SOUVJXGZSA-N
XLogP2.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The IUPAC name of (4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid (CID 59529029) is (4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid.
What is the SMILES notation for (4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The canonical SMILES for (4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid is O=C(O)[C@H]1CC=C[C@H]2CCN(Cc3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
The InChIKey is IFBYTHXLAPHEFZ-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H19NO3/c19-16-15-13(7-4-8-14(15)17(20)21)9-10-18(16)11-12-5-2-1-3-6-12/h1-7,13-15H,8-11H2,(H,20,21)/t13-,14-,15+/m0/s1.
What are the key properties of (4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid?
(4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aR)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid is sourced from PubChem (CID 59529029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).