2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol

C17H27NO2 — CID 141100794

IUPAC2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol
SMILESCCCCCCCCN1CCc2c(O)cc(O)cc2C1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-7-9-18-10-8-16-14(13-18)11-15(19)12-17(16)20/h11-12,19-20H,2-10,13H2,1H3
InChIKeyQHYXTMQCDBTCRM-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.82
Rot. Bonds7

About 2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol

2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol (PubChem CID 141100794) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol.

Molecular Properties

Compound Name2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol
PubChem CID141100794
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol
SMILESCCCCCCCCN1CCc2c(O)cc(O)cc2C1
InChIInChI=1S/C17H27NO2/c1-2-3-4-5-6-7-9-18-10-8-16-14(13-18)11-15(19)12-17(16)20/h11-12,19-20H,2-10,13H2,1H3
InChIKeyQHYXTMQCDBTCRM-UHFFFAOYSA-N
XLogP3.82
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-3,4-dihydro-1H-isoquinoline-6,7,8-triol;hydrobromide
CID 141100789
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-heptyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559333
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
2-butyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559327
6,7,10,11-tetramethoxy-2-pentyl-3,4-dihydro-1H-phenanthro[9,10-c]pyridine
CID 71450217
6-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 68537922
5-fluoro-N-hydroxy-2-propyl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 155598438
(6S)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol
CID 129408570
(6R)-3-hexyl-6-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-ol
CID 129408569
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999

Frequently Asked Questions

What is the IUPAC name of 2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol?
The IUPAC name of 2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol (CID 141100794) is 2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol.
What is the SMILES notation for 2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol?
The canonical SMILES for 2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol is CCCCCCCCN1CCc2c(O)cc(O)cc2C1.
What is the InChIKey of 2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol?
The InChIKey is QHYXTMQCDBTCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-2-3-4-5-6-7-9-18-10-8-16-14(13-18)11-15(19)12-17(16)20/h11-12,19-20H,2-10,13H2,1H3.
What are the key properties of 2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol?
2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol has a molecular weight of 277.41 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-3,4-dihydro-1H-isoquinoline-5,7-diol is sourced from PubChem (CID 141100794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).