2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile

C20H18N2O2 — CID 141101288

IUPAC2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile
SMILESCOc1cc2c(CC#N)cnc(Cc3ccccc3)c2cc1OC
InChIInChI=1S/C20H18N2O2/c1-23-19-11-16-15(8-9-21)13-22-18(17(16)12-20(19)24-2)10-14-6-4-3-5-7-14/h3-7,11-13H,8,10H2,1-2H3
InChIKeyOQHHLETXPOPFHW-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.91
Rot. Bonds5

About 2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile

2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile (PubChem CID 141101288) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile
PubChem CID141101288
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile
SMILESCOc1cc2c(CC#N)cnc(Cc3ccccc3)c2cc1OC
InChIInChI=1S/C20H18N2O2/c1-23-19-11-16-15(8-9-21)13-22-18(17(16)12-20(19)24-2)10-14-6-4-3-5-7-14/h3-7,11-13H,8,10H2,1-2H3
InChIKeyOQHHLETXPOPFHW-UHFFFAOYSA-N
XLogP3.91
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile?
The IUPAC name of 2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile (CID 141101288) is 2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile.
What is the SMILES notation for 2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile?
The canonical SMILES for 2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile is COc1cc2c(CC#N)cnc(Cc3ccccc3)c2cc1OC.
What is the InChIKey of 2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile?
The InChIKey is OQHHLETXPOPFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-23-19-11-16-15(8-9-21)13-22-18(17(16)12-20(19)24-2)10-14-6-4-3-5-7-14/h3-7,11-13H,8,10H2,1-2H3.
What are the key properties of 2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile?
2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile has a molecular weight of 318.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-6,7-dimethoxyisoquinolin-4-yl)acetonitrile is sourced from PubChem (CID 141101288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).