8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one

C23H19ClN2O2 — CID 53321493

IUPAC8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(Oc4ccncc4)cc3)cc(Cl)c2c1=O
InChIInChI=1S/C23H19ClN2O2/c1-2-12-26-13-9-17-14-18(15-21(24)22(17)23(26)27)16-3-5-19(6-4-16)28-20-7-10-25-11-8-20/h3-11,13-15H,2,12H2,1H3
InChIKeyVMWCOQFVCDNNMM-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.92
Rot. Bonds5

About 8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one

8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one (PubChem CID 53321493) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one
PubChem CID53321493
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(Oc4ccncc4)cc3)cc(Cl)c2c1=O
InChIInChI=1S/C23H19ClN2O2/c1-2-12-26-13-9-17-14-18(15-21(24)22(17)23(26)27)16-3-5-19(6-4-16)28-20-7-10-25-11-8-20/h3-11,13-15H,2,12H2,1H3
InChIKeyVMWCOQFVCDNNMM-UHFFFAOYSA-N
XLogP5.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.92
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-4-yloxyphenyl)isoquinolin-1-one?
The IUPAC name of 8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one (CID 53321493) is 8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one is CCCn1ccc2cc(-c3ccc(Oc4ccncc4)cc3)cc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one?
The InChIKey is VMWCOQFVCDNNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-2-12-26-13-9-17-14-18(15-21(24)22(17)23(26)27)16-3-5-19(6-4-16)28-20-7-10-25-11-8-20/h3-11,13-15H,2,12H2,1H3.
What are the key properties of 8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one?
8-chloro-2-propyl-6-(4-pyridin-4-yloxyphenyl)isoquinolin-1-one has a molecular weight of 390.87 g/mol, XLogP of 5.92, 5 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-4-yloxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 53321493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).