2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one

C17H16N2O2 — CID 18575799

IUPAC2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one
SMILESCCn1ccc2c(OCc3cccnc3)cccc2c1=O
InChIInChI=1S/C17H16N2O2/c1-2-19-10-8-14-15(17(19)20)6-3-7-16(14)21-12-13-5-4-9-18-11-13/h3-11H,2,12H2,1H3
InChIKeyDSDLEONQULRHRH-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.00
Rot. Bonds4

About 2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one

2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one (PubChem CID 18575799) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one
PubChem CID18575799
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one
SMILESCCn1ccc2c(OCc3cccnc3)cccc2c1=O
InChIInChI=1S/C17H16N2O2/c1-2-19-10-8-14-15(17(19)20)6-3-7-16(14)21-12-13-5-4-9-18-11-13/h3-11H,2,12H2,1H3
InChIKeyDSDLEONQULRHRH-UHFFFAOYSA-N
XLogP3.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one?
The IUPAC name of 2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one (CID 18575799) is 2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one.
What is the SMILES notation for 2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one?
The canonical SMILES for 2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one is CCn1ccc2c(OCc3cccnc3)cccc2c1=O.
What is the InChIKey of 2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one?
The InChIKey is DSDLEONQULRHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-2-19-10-8-14-15(17(19)20)6-3-7-16(14)21-12-13-5-4-9-18-11-13/h3-11H,2,12H2,1H3.
What are the key properties of 2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one?
2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one has a molecular weight of 280.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(pyridin-3-ylmethoxy)isoquinolin-1-one is sourced from PubChem (CID 18575799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).