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

C13H15NO2 — CID 3075489

IUPAC2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol
SMILES[O-][N+]1=Cc2ccccc2C(O)C12CCCC2
InChIInChI=1S/C13H15NO2/c15-12-11-6-2-1-5-10(11)9-14(16)13(12)7-3-4-8-13/h1-2,5-6,9,12,15H,3-4,7-8H2
InChIKeyRKKSUFSNELHBAZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.98
Rot. Bonds

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

2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol (PubChem CID 3075489) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol.

Molecular Properties

Compound Name2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol
PubChem CID3075489
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol
SMILES[O-][N+]1=Cc2ccccc2C(O)C12CCCC2
InChIInChI=1S/C13H15NO2/c15-12-11-6-2-1-5-10(11)9-14(16)13(12)7-3-4-8-13/h1-2,5-6,9,12,15H,3-4,7-8H2
InChIKeyRKKSUFSNELHBAZ-UHFFFAOYSA-N
XLogP1.98
TPSA46.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-2-oxo-3,4-dihydro-2lambda~5~-isoquinolin-4-ol
CID 3075488
2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclohexane]-4-ol
CID 3075493
(E)-2-(Benzylideneamino)-1-phenylethanol
CID 2841414
4-Hydroxy-3,4-dihydroisoquinoline
CID 129671778
[(2S,3R)-2-ethenyl-1-oxido-2,3-dihydropyridin-1-ium-3-yl]-phenylmethanol
CID 102481309
1-(alpha-Hydroxybenzyl)-3,4-dihydroisoquinoline
CID 129761855
(3R,4S)-3-(hydroxymethyl)-3,4-dihydroisoquinolin-4-ol
CID 130958218
N-(1-hydroxy-2-methyl-1-phenylpropan-2-yl)methanimine oxide
CID 134892168
3,3-dimethyl-4H-isoquinolin-4-ol
CID 21842719
1,3-Dimethyl-3,4-dihydroisoquinolin-4-ol
CID 145257648
3,4-Dihydroisoquinolin-5-ylmethanol
CID 151570720
4-phenyl-3H-isoquinolin-4-ol
CID 153858705

Frequently Asked Questions

What is the IUPAC name of 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol?
The IUPAC name of 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol (CID 3075489) is 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol.
What is the SMILES notation for 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol?
The canonical SMILES for 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol is [O-][N+]1=Cc2ccccc2C(O)C12CCCC2.
What is the InChIKey of 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol?
The InChIKey is RKKSUFSNELHBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-12-11-6-2-1-5-10(11)9-14(16)13(12)7-3-4-8-13/h1-2,5-6,9,12,15H,3-4,7-8H2.
What are the key properties of 2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol?
2-oxidospiro[4H-isoquinolin-2-ium-3,1'-cyclopentane]-4-ol has a molecular weight of 217.27 g/mol, XLogP of 1.98, 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'-cyclopentane]-4-ol is sourced from PubChem (CID 3075489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).