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

C18H18N2O2 — CID 16822820

IUPAC2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one
SMILESCCCn1ccc2c(OCc3ccccn3)cccc2c1=O
InChIInChI=1S/C18H18N2O2/c1-2-11-20-12-9-15-16(18(20)21)7-5-8-17(15)22-13-14-6-3-4-10-19-14/h3-10,12H,2,11,13H2,1H3
InChIKeyWAPJXBOITCGTOE-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.39
Rot. Bonds5

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

2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one (PubChem CID 16822820) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one
PubChem CID16822820
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one
SMILESCCCn1ccc2c(OCc3ccccn3)cccc2c1=O
InChIInChI=1S/C18H18N2O2/c1-2-11-20-12-9-15-16(18(20)21)7-5-8-17(15)22-13-14-6-3-4-10-19-14/h3-10,12H,2,11,13H2,1H3
InChIKeyWAPJXBOITCGTOE-UHFFFAOYSA-N
XLogP3.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one?
The IUPAC name of 2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one (CID 16822820) is 2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one.
What is the SMILES notation for 2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one?
The canonical SMILES for 2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one is CCCn1ccc2c(OCc3ccccn3)cccc2c1=O.
What is the InChIKey of 2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one?
The InChIKey is WAPJXBOITCGTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-2-11-20-12-9-15-16(18(20)21)7-5-8-17(15)22-13-14-6-3-4-10-19-14/h3-10,12H,2,11,13H2,1H3.
What are the key properties of 2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one?
2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one has a molecular weight of 294.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-5-(pyridin-2-ylmethoxy)isoquinolin-1-one is sourced from PubChem (CID 16822820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).