6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol

C21H26N2O — CID 170191505

IUPAC6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol
SMILESC=Cc1nc(CCCCCN2CCc3ccccc3C2)ccc1O
InChIInChI=1S/C21H26N2O/c1-2-20-21(24)12-11-19(22-20)10-4-3-7-14-23-15-13-17-8-5-6-9-18(17)16-23/h2,5-6,8-9,11-12,24H,1,3-4,7,10,13-16H2
InChIKeyGOJDRPBKSXAOCV-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.20
Rot. Bonds7

About 6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol

6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol (PubChem CID 170191505) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol.

Molecular Properties

Compound Name6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol
PubChem CID170191505
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol
SMILESC=Cc1nc(CCCCCN2CCc3ccccc3C2)ccc1O
InChIInChI=1S/C21H26N2O/c1-2-20-21(24)12-11-19(22-20)10-4-3-7-14-23-15-13-17-8-5-6-9-18(17)16-23/h2,5-6,8-9,11-12,24H,1,3-4,7,10,13-16H2
InChIKeyGOJDRPBKSXAOCV-UHFFFAOYSA-N
XLogP4.20
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol?
The IUPAC name of 6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol (CID 170191505) is 6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol.
What is the SMILES notation for 6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol?
The canonical SMILES for 6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol is C=Cc1nc(CCCCCN2CCc3ccccc3C2)ccc1O.
What is the InChIKey of 6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol?
The InChIKey is GOJDRPBKSXAOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-2-20-21(24)12-11-19(22-20)10-4-3-7-14-23-15-13-17-8-5-6-9-18(17)16-23/h2,5-6,8-9,11-12,24H,1,3-4,7,10,13-16H2.
What are the key properties of 6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol?
6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol has a molecular weight of 322.45 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-2-ethenylpyridin-3-ol is sourced from PubChem (CID 170191505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).