2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile

C20H18N2O4 — CID 11995462

IUPAC2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile
SMILESCOc1cc2c(c(OC)c1OC)C(C#N)N(C(=O)c1ccccc1)C=C2
InChIInChI=1S/C20H18N2O4/c1-24-16-11-14-9-10-22(20(23)13-7-5-4-6-8-13)15(12-21)17(14)19(26-3)18(16)25-2/h4-11,15H,1-3H3
InChIKeyGNDKJXHKMIVNJC-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.40
Rot. Bonds4

About 2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile

2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile (PubChem CID 11995462) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile
PubChem CID11995462
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile
SMILESCOc1cc2c(c(OC)c1OC)C(C#N)N(C(=O)c1ccccc1)C=C2
InChIInChI=1S/C20H18N2O4/c1-24-16-11-14-9-10-22(20(23)13-7-5-4-6-8-13)15(12-21)17(14)19(26-3)18(16)25-2/h4-11,15H,1-3H3
InChIKeyGNDKJXHKMIVNJC-UHFFFAOYSA-N
XLogP3.40
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile?
The IUPAC name of 2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile (CID 11995462) is 2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile.
What is the SMILES notation for 2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile?
The canonical SMILES for 2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile is COc1cc2c(c(OC)c1OC)C(C#N)N(C(=O)c1ccccc1)C=C2.
What is the InChIKey of 2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile?
The InChIKey is GNDKJXHKMIVNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-24-16-11-14-9-10-22(20(23)13-7-5-4-6-8-13)15(12-21)17(14)19(26-3)18(16)25-2/h4-11,15H,1-3H3.
What are the key properties of 2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile?
2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile has a molecular weight of 350.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-6,7,8-trimethoxy-1H-isoquinoline-1-carbonitrile is sourced from PubChem (CID 11995462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).