8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one

C19H19ClN2O2 — CID 53322148

IUPAC8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one
SMILESCCCn1ccc2cc(OCCc3cccnc3)cc(Cl)c2c1=O
InChIInChI=1S/C19H19ClN2O2/c1-2-8-22-9-5-15-11-16(12-17(20)18(15)19(22)23)24-10-6-14-4-3-7-21-13-14/h3-5,7,9,11-13H,2,6,8,10H2,1H3
InChIKeyNPYGILVUMMFLLC-UHFFFAOYSA-N
MW342.83 g/mol
LogP4.08
Rot. Bonds6

About 8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one

8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one (PubChem CID 53322148) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is 8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one
PubChem CID53322148
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one
SMILESCCCn1ccc2cc(OCCc3cccnc3)cc(Cl)c2c1=O
InChIInChI=1S/C19H19ClN2O2/c1-2-8-22-9-5-15-11-16(12-17(20)18(15)19(22)23)24-10-6-14-4-3-7-21-13-14/h3-5,7,9,11-13H,2,6,8,10H2,1H3
InChIKeyNPYGILVUMMFLLC-UHFFFAOYSA-N
XLogP4.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one?
The IUPAC name of 8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one (CID 53322148) is 8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one is CCCn1ccc2cc(OCCc3cccnc3)cc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one?
The InChIKey is NPYGILVUMMFLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c1-2-8-22-9-5-15-11-16(12-17(20)18(15)19(22)23)24-10-6-14-4-3-7-21-13-14/h3-5,7,9,11-13H,2,6,8,10H2,1H3.
What are the key properties of 8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one?
8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one has a molecular weight of 342.83 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-propyl-6-(2-pyridin-3-ylethoxy)isoquinolin-1-one is sourced from PubChem (CID 53322148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).