2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one

C18H18N2O3 — CID 18575803

IUPAC2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one
SMILESCOCCn1ccc2c(OCc3ccccn3)cccc2c1=O
InChIInChI=1S/C18H18N2O3/c1-22-12-11-20-10-8-15-16(18(20)21)6-4-7-17(15)23-13-14-5-2-3-9-19-14/h2-10H,11-13H2,1H3
InChIKeyLBFMTZABSMNHJF-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.62
Rot. Bonds6

About 2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one

2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one (PubChem CID 18575803) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one
PubChem CID18575803
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one
SMILESCOCCn1ccc2c(OCc3ccccn3)cccc2c1=O
InChIInChI=1S/C18H18N2O3/c1-22-12-11-20-10-8-15-16(18(20)21)6-4-7-17(15)23-13-14-5-2-3-9-19-14/h2-10H,11-13H2,1H3
InChIKeyLBFMTZABSMNHJF-UHFFFAOYSA-N
XLogP2.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one?
The IUPAC name of 2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one (CID 18575803) is 2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one.
What is the SMILES notation for 2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one?
The canonical SMILES for 2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one is COCCn1ccc2c(OCc3ccccn3)cccc2c1=O.
What is the InChIKey of 2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one?
The InChIKey is LBFMTZABSMNHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-22-12-11-20-10-8-15-16(18(20)21)6-4-7-17(15)23-13-14-5-2-3-9-19-14/h2-10H,11-13H2,1H3.
What are the key properties of 2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one?
2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one has a molecular weight of 310.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-5-(pyridin-2-ylmethoxy)isoquinolin-1-one is sourced from PubChem (CID 18575803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).