3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one

C16H21N3O — CID 22931113

IUPAC3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one
SMILESCCCN1CCN(c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H21N3O/c1-2-7-18-8-10-19(11-9-18)15-12-13-5-3-4-6-14(13)16(20)17-15/h3-6,12H,2,7-11H2,1H3,(H,17,20)
InChIKeyCEGGNMJKMKQYBR-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.06
Rot. Bonds3

About 3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one

3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one (PubChem CID 22931113) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one
PubChem CID22931113
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one
SMILESCCCN1CCN(c2cc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C16H21N3O/c1-2-7-18-8-10-19(11-9-18)15-12-13-5-3-4-6-14(13)16(20)17-15/h3-6,12H,2,7-11H2,1H3,(H,17,20)
InChIKeyCEGGNMJKMKQYBR-UHFFFAOYSA-N
XLogP2.06
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one (CID 22931113) is 3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one is CCCN1CCN(c2cc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of 3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one?
The InChIKey is CEGGNMJKMKQYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-7-18-8-10-19(11-9-18)15-12-13-5-3-4-6-14(13)16(20)17-15/h3-6,12H,2,7-11H2,1H3,(H,17,20).
What are the key properties of 3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one?
3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one has a molecular weight of 271.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 22931113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).