2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol

C19H33NO — CID 68534680

IUPAC2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol
SMILESCCCCCC1=C(O)CC2CCN(CCCCC)CC2=C1
InChIInChI=1S/C19H33NO/c1-3-5-7-9-17-13-18-15-20(11-8-6-4-2)12-10-16(18)14-19(17)21/h13,16,21H,3-12,14-15H2,1-2H3
InChIKeyXLZXUHGWZITWJX-UHFFFAOYSA-N
MW291.48 g/mol
LogP5.22
Rot. Bonds8

About 2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol

2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol (PubChem CID 68534680) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol
PubChem CID68534680
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol
SMILESCCCCCC1=C(O)CC2CCN(CCCCC)CC2=C1
InChIInChI=1S/C19H33NO/c1-3-5-7-9-17-13-18-15-20(11-8-6-4-2)12-10-16(18)14-19(17)21/h13,16,21H,3-12,14-15H2,1-2H3
InChIKeyXLZXUHGWZITWJX-UHFFFAOYSA-N
XLogP5.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol with MolForge

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Launch Full Analysis

Related Compounds

6,7-Dihydroxy-2,2-dimethyltetrahydroisoquinolinium iodide
CID 129678117
r-N-methyl-6,7-dihydroxy-tetrahydroisoquinoline
CID 129705423
6-methoxy-2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinoline
CID 68535906
6-methoxy-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinoline
CID 68537925
7-ethyl-2-pentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol
CID 68539267
2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline-6,7-diol
CID 69719627
4,6-Dimethyl-2-(piperidin-1-ylmethyl)cyclohexa-1,3-dien-1-ol
CID 89652772
2-(6,10-dimethylundecyl)-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol
CID 149798789
4-[(4E,6E)-5-ethyl-2,6-dimethylnona-4,6-dienyl]-1-methylpiperidin-4-ol
CID 155358564
2,2-dimethyl-3,4,4a,5-tetrahydro-1H-isoquinolin-2-ium-6,7-diol
CID 129678118

Frequently Asked Questions

What is the IUPAC name of 2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol?
The IUPAC name of 2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol (CID 68534680) is 2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol is CCCCCC1=C(O)CC2CCN(CCCCC)CC2=C1.
What is the InChIKey of 2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol?
The InChIKey is XLZXUHGWZITWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-3-5-7-9-17-13-18-15-20(11-8-6-4-2)12-10-16(18)14-19(17)21/h13,16,21H,3-12,14-15H2,1-2H3.
What are the key properties of 2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol?
2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol has a molecular weight of 291.48 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dipentyl-3,4,4a,5-tetrahydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 68534680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).