4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile

C20H22N2O4 — CID 51261608

IUPAC4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
SMILESCOc1ccc(OC)c2c1CN(CCOc1ccc(C#N)cc1)CC2O
InChIInChI=1S/C20H22N2O4/c1-24-18-7-8-19(25-2)20-16(18)12-22(13-17(20)23)9-10-26-15-5-3-14(11-21)4-6-15/h3-8,17,23H,9-10,12-13H2,1-2H3
InChIKeySIXAZDZWGJNUSC-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.50
Rot. Bonds6

About 4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile

4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile (PubChem CID 51261608) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
PubChem CID51261608
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile
SMILESCOc1ccc(OC)c2c1CN(CCOc1ccc(C#N)cc1)CC2O
InChIInChI=1S/C20H22N2O4/c1-24-18-7-8-19(25-2)20-16(18)12-22(13-17(20)23)9-10-26-15-5-3-14(11-21)4-6-15/h3-8,17,23H,9-10,12-13H2,1-2H3
InChIKeySIXAZDZWGJNUSC-UHFFFAOYSA-N
XLogP2.50
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile (CID 51261608) is 4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile is COc1ccc(OC)c2c1CN(CCOc1ccc(C#N)cc1)CC2O.
What is the InChIKey of 4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile?
The InChIKey is SIXAZDZWGJNUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-24-18-7-8-19(25-2)20-16(18)12-22(13-17(20)23)9-10-26-15-5-3-14(11-21)4-6-15/h3-8,17,23H,9-10,12-13H2,1-2H3.
What are the key properties of 4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile?
4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile has a molecular weight of 354.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 51261608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).