8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one

C25H23ClN2O2 — CID 53325450

IUPAC8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OCCc4ccccc4)nc3)cc(Cl)c2c1=O
InChIInChI=1S/C25H23ClN2O2/c1-2-12-28-13-10-19-15-21(16-22(26)24(19)25(28)29)20-8-9-23(27-17-20)30-14-11-18-6-4-3-5-7-18/h3-10,13,15-17H,2,11-12,14H2,1H3
InChIKeyVUNDIRCRGWKECA-UHFFFAOYSA-N
MW418.92 g/mol
LogP5.75
Rot. Bonds7

About 8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one

8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one (PubChem CID 53325450) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one
PubChem CID53325450
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OCCc4ccccc4)nc3)cc(Cl)c2c1=O
InChIInChI=1S/C25H23ClN2O2/c1-2-12-28-13-10-19-15-21(16-22(26)24(19)25(28)29)20-8-9-23(27-17-20)30-14-11-18-6-4-3-5-7-18/h3-10,13,15-17H,2,11-12,14H2,1H3
InChIKeyVUNDIRCRGWKECA-UHFFFAOYSA-N
XLogP5.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one?
The IUPAC name of 8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one (CID 53325450) is 8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one?
The canonical SMILES for 8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one is CCCn1ccc2cc(-c3ccc(OCCc4ccccc4)nc3)cc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one?
The InChIKey is VUNDIRCRGWKECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-2-12-28-13-10-19-15-21(16-22(26)24(19)25(28)29)20-8-9-23(27-17-20)30-14-11-18-6-4-3-5-7-18/h3-10,13,15-17H,2,11-12,14H2,1H3.
What are the key properties of 8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one?
8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one has a molecular weight of 418.92 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[6-(2-phenylethoxy)-3-pyridinyl]-2-propylisoquinolin-1-one is sourced from PubChem (CID 53325450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).