8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one

C18H17ClN2O2 — CID 53322149

IUPAC8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OC)nc3)cc(Cl)c2c1=O
InChIInChI=1S/C18H17ClN2O2/c1-3-7-21-8-6-12-9-14(10-15(19)17(12)18(21)22)13-4-5-16(23-2)20-11-13/h4-6,8-11H,3,7H2,1-2H3
InChIKeyIAOAJNOENSECRP-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.14
Rot. Bonds4

About 8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one

8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one (PubChem CID 53322149) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one
PubChem CID53322149
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OC)nc3)cc(Cl)c2c1=O
InChIInChI=1S/C18H17ClN2O2/c1-3-7-21-8-6-12-9-14(10-15(19)17(12)18(21)22)13-4-5-16(23-2)20-11-13/h4-6,8-11H,3,7H2,1-2H3
InChIKeyIAOAJNOENSECRP-UHFFFAOYSA-N
XLogP4.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.14
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-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one?
The IUPAC name of 8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one (CID 53322149) is 8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one?
The canonical SMILES for 8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one is CCCn1ccc2cc(-c3ccc(OC)nc3)cc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one?
The InChIKey is IAOAJNOENSECRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-3-7-21-8-6-12-9-14(10-15(19)17(12)18(21)22)13-4-5-16(23-2)20-11-13/h4-6,8-11H,3,7H2,1-2H3.
What are the key properties of 8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one?
8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one has a molecular weight of 328.80 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one is sourced from PubChem (CID 53322149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).