1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile

C15H16N2O2 — CID 617877

IUPAC1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile
SMILESCCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12
InChIInChI=1S/C15H16N2O2/c1-5-13-11-7-15(19-4)14(18-3)6-10(11)12(8-16)9(2)17-13/h6-7H,5H2,1-4H3
InChIKeyINUQHBYKWAHONZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.99
Rot. Bonds3

About 1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile

1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile (PubChem CID 617877) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile
PubChem CID617877
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile
SMILESCCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12
InChIInChI=1S/C15H16N2O2/c1-5-13-11-7-15(19-4)14(18-3)6-10(11)12(8-16)9(2)17-13/h6-7H,5H2,1-4H3
InChIKeyINUQHBYKWAHONZ-UHFFFAOYSA-N
XLogP2.99
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile?
The IUPAC name of 1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile (CID 617877) is 1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile?
The canonical SMILES for 1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile is CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12.
What is the InChIKey of 1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile?
The InChIKey is INUQHBYKWAHONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-5-13-11-7-15(19-4)14(18-3)6-10(11)12(8-16)9(2)17-13/h6-7H,5H2,1-4H3.
What are the key properties of 1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile?
1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile has a molecular weight of 256.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6,7-dimethoxy-3-methylisoquinoline-4-carbonitrile is sourced from PubChem (CID 617877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).