2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C19H23N4O3+ — CID 9236570

IUPAC2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1cc2c(cc1OC)C[NH+](Cn1nc(C)c(C)c(C#N)c1=O)CC2
InChIInChI=1S/C19H22N4O3/c1-12-13(2)21-23(19(24)16(12)9-20)11-22-6-5-14-7-17(25-3)18(26-4)8-15(14)10-22/h7-8H,5-6,10-11H2,1-4H3/p+1
InChIKeyFOOCCEYBAOTZDB-UHFFFAOYSA-O
MW355.42 g/mol
LogP0.35
Rot. Bonds4

About 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 9236570) has the molecular formula C19H23N4O3+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID9236570
Molecular FormulaC19H23N4O3+
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCOc1cc2c(cc1OC)C[NH+](Cn1nc(C)c(C)c(C#N)c1=O)CC2
InChIInChI=1S/C19H22N4O3/c1-12-13(2)21-23(19(24)16(12)9-20)11-22-6-5-14-7-17(25-3)18(26-4)8-15(14)10-22/h7-8H,5-6,10-11H2,1-4H3/p+1
InChIKeyFOOCCEYBAOTZDB-UHFFFAOYSA-O
XLogP0.35
TPSA81.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 9236570) is 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is COc1cc2c(cc1OC)C[NH+](Cn1nc(C)c(C)c(C#N)c1=O)CC2.
What is the InChIKey of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is FOOCCEYBAOTZDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O3/c1-12-13(2)21-23(19(24)16(12)9-20)11-22-6-5-14-7-17(25-3)18(26-4)8-15(14)10-22/h7-8H,5-6,10-11H2,1-4H3/p+1.
What are the key properties of 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 355.42 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 9236570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).