methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate

C17H14N2O3 — CID 2766398

IUPACmethyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O3/c1-22-17(21)15-11-19(10-12-5-4-8-18-9-12)16(20)14-7-3-2-6-13(14)15/h2-9,11H,10H2,1H3
InChIKeyQDRLMZSKQFPQDB-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.23
Rot. Bonds3

About methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate

methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate (PubChem CID 2766398) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate
PubChem CID2766398
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Namemethyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O3/c1-22-17(21)15-11-19(10-12-5-4-8-18-9-12)16(20)14-7-3-2-6-13(14)15/h2-9,11H,10H2,1H3
InChIKeyQDRLMZSKQFPQDB-UHFFFAOYSA-N
XLogP2.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate (CID 2766398) is methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate is COC(=O)c1cn(Cc2cccnc2)c(=O)c2ccccc12.
What is the InChIKey of methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate?
The InChIKey is QDRLMZSKQFPQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-22-17(21)15-11-19(10-12-5-4-8-18-9-12)16(20)14-7-3-2-6-13(14)15/h2-9,11H,10H2,1H3.
What are the key properties of methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate?
methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylate is sourced from PubChem (CID 2766398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).