2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol

C14H17NO2 — CID 3075493

IUPAC2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol
SMILES[O-][N+]1=Cc2ccccc2C(O)C12CCCCC2
InChIInChI=1S/C14H17NO2/c16-13-12-7-3-2-6-11(12)10-15(17)14(13)8-4-1-5-9-14/h2-3,6-7,10,13,16H,1,4-5,8-9H2
InChIKeyWEOPEQDYGKXYHA-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.37
Rot. Bonds

About 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol

2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol (PubChem CID 3075493) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol.

Molecular Properties

Compound Name2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol
PubChem CID3075493
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol
SMILES[O-][N+]1=Cc2ccccc2C(O)C12CCCCC2
InChIInChI=1S/C14H17NO2/c16-13-12-7-3-2-6-11(12)10-15(17)14(13)8-4-1-5-9-14/h2-3,6-7,10,13,16H,1,4-5,8-9H2
InChIKeyWEOPEQDYGKXYHA-UHFFFAOYSA-N
XLogP2.37
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol 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 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol?
The IUPAC name of 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol (CID 3075493) is 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol.
What is the SMILES notation for 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol?
The canonical SMILES for 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol is [O-][N+]1=Cc2ccccc2C(O)C12CCCCC2.
What is the InChIKey of 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol?
The InChIKey is WEOPEQDYGKXYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-13-12-7-3-2-6-11(12)10-15(17)14(13)8-4-1-5-9-14/h2-3,6-7,10,13,16H,1,4-5,8-9H2.
What are the key properties of 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol?
2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol has a molecular weight of 231.29 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol is sourced from PubChem (CID 3075493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).