methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate

C19H15N3O4 — CID 58767464

IUPACmethyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate
SMILESCOC(=O)COc1nc(C#N)c(-c2cccnc2)c2cc(OC)ccc12
InChIInChI=1S/C19H15N3O4/c1-24-13-5-6-14-15(8-13)18(12-4-3-7-21-10-12)16(9-20)22-19(14)26-11-17(23)25-2/h3-8,10H,11H2,1-2H3
InChIKeyKUXYIXKEBASLPN-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.73
Rot. Bonds5

About methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate

methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate (PubChem CID 58767464) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate
PubChem CID58767464
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Namemethyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate
SMILESCOC(=O)COc1nc(C#N)c(-c2cccnc2)c2cc(OC)ccc12
InChIInChI=1S/C19H15N3O4/c1-24-13-5-6-14-15(8-13)18(12-4-3-7-21-10-12)16(9-20)22-19(14)26-11-17(23)25-2/h3-8,10H,11H2,1-2H3
InChIKeyKUXYIXKEBASLPN-UHFFFAOYSA-N
XLogP2.73
TPSA94.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate?
The IUPAC name of methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate (CID 58767464) is methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate.
What is the SMILES notation for methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate?
The canonical SMILES for methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate is COC(=O)COc1nc(C#N)c(-c2cccnc2)c2cc(OC)ccc12.
What is the InChIKey of methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate?
The InChIKey is KUXYIXKEBASLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-24-13-5-6-14-15(8-13)18(12-4-3-7-21-10-12)16(9-20)22-19(14)26-11-17(23)25-2/h3-8,10H,11H2,1-2H3.
What are the key properties of methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate?
methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate has a molecular weight of 349.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-6-methoxy-4-pyridin-3-ylisoquinolin-1-yl)oxyacetate is sourced from PubChem (CID 58767464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).