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

C23H20ClN3O2 — CID 53326709

IUPAC8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OCc4cccnc4)nc3)cc(Cl)c2c1=O
InChIInChI=1S/C23H20ClN3O2/c1-2-9-27-10-7-17-11-19(12-20(24)22(17)23(27)28)18-5-6-21(26-14-18)29-15-16-4-3-8-25-13-16/h3-8,10-14H,2,9,15H2,1H3
InChIKeyTVIGPFLXIMDSMB-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.10
Rot. Bonds6

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

8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one (PubChem CID 53326709) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one
PubChem CID53326709
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Name8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OCc4cccnc4)nc3)cc(Cl)c2c1=O
InChIInChI=1S/C23H20ClN3O2/c1-2-9-27-10-7-17-11-19(12-20(24)22(17)23(27)28)18-5-6-21(26-14-18)29-15-16-4-3-8-25-13-16/h3-8,10-14H,2,9,15H2,1H3
InChIKeyTVIGPFLXIMDSMB-UHFFFAOYSA-N
XLogP5.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one (CID 53326709) is 8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one is CCCn1ccc2cc(-c3ccc(OCc4cccnc4)nc3)cc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one?
The InChIKey is TVIGPFLXIMDSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-2-9-27-10-7-17-11-19(12-20(24)22(17)23(27)28)18-5-6-21(26-14-18)29-15-16-4-3-8-25-13-16/h3-8,10-14H,2,9,15H2,1H3.
What are the key properties of 8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one?
8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one has a molecular weight of 405.89 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-propyl-6-[6-(pyridin-3-ylmethoxy)-3-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 53326709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).