8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one

C24H21ClN2O2 — CID 53325451

IUPAC8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OCc4cccnc4)cc3)cc(Cl)c2c1=O
InChIInChI=1S/C24H21ClN2O2/c1-2-11-27-12-9-19-13-20(14-22(25)23(19)24(27)28)18-5-7-21(8-6-18)29-16-17-4-3-10-26-15-17/h3-10,12-15H,2,11,16H2,1H3
InChIKeyXRHJMBXQZKUGOY-UHFFFAOYSA-N
MW404.90 g/mol
LogP5.71
Rot. Bonds6

About 8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one

8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one (PubChem CID 53325451) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one
PubChem CID53325451
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OCc4cccnc4)cc3)cc(Cl)c2c1=O
InChIInChI=1S/C24H21ClN2O2/c1-2-11-27-12-9-19-13-20(14-22(25)23(19)24(27)28)18-5-7-21(8-6-18)29-16-17-4-3-10-26-15-17/h3-10,12-15H,2,11,16H2,1H3
InChIKeyXRHJMBXQZKUGOY-UHFFFAOYSA-N
XLogP5.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.90
LogP ≤ 55.71
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-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one (CID 53325451) is 8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one is CCCn1ccc2cc(-c3ccc(OCc4cccnc4)cc3)cc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one?
The InChIKey is XRHJMBXQZKUGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c1-2-11-27-12-9-19-13-20(14-22(25)23(19)24(27)28)18-5-7-21(8-6-18)29-16-17-4-3-10-26-15-17/h3-10,12-15H,2,11,16H2,1H3.
What are the key properties of 8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one?
8-chloro-2-propyl-6-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one has a molecular weight of 404.90 g/mol, XLogP of 5.71, 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-[4-(pyridin-3-ylmethoxy)phenyl]isoquinolin-1-one is sourced from PubChem (CID 53325451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).