8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one

C18H18ClN3O — CID 53317704

IUPAC8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one
SMILESCCCn1ccc2cc(NCc3cccnc3)cc(Cl)c2c1=O
InChIInChI=1S/C18H18ClN3O/c1-2-7-22-8-5-14-9-15(10-16(19)17(14)18(22)23)21-12-13-4-3-6-20-11-13/h3-6,8-11,21H,2,7,12H2,1H3
InChIKeyCOXSMQYRAOPGTJ-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.07
Rot. Bonds5

About 8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one

8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one (PubChem CID 53317704) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one
PubChem CID53317704
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one
SMILESCCCn1ccc2cc(NCc3cccnc3)cc(Cl)c2c1=O
InChIInChI=1S/C18H18ClN3O/c1-2-7-22-8-5-14-9-15(10-16(19)17(14)18(22)23)21-12-13-4-3-6-20-11-13/h3-6,8-11,21H,2,7,12H2,1H3
InChIKeyCOXSMQYRAOPGTJ-UHFFFAOYSA-N
XLogP4.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one?
The IUPAC name of 8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one (CID 53317704) is 8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one is CCCn1ccc2cc(NCc3cccnc3)cc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one?
The InChIKey is COXSMQYRAOPGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-2-7-22-8-5-14-9-15(10-16(19)17(14)18(22)23)21-12-13-4-3-6-20-11-13/h3-6,8-11,21H,2,7,12H2,1H3.
What are the key properties of 8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one?
8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one has a molecular weight of 327.82 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-propyl-6-(pyridin-3-ylmethylamino)isoquinolin-1-one is sourced from PubChem (CID 53317704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).