1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione

C22H19N3O3 — CID 5280260

IUPAC1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cc2ccccc2cn1
InChIInChI=1S/C22H19N3O3/c26-20(19-14-17-8-4-5-9-18(17)15-23-19)22(28)25-12-10-24(11-13-25)21(27)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2
InChIKeyPJTWMWBNPLEDHP-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.40
Rot. Bonds3

About 1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione (PubChem CID 5280260) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione
PubChem CID5280260
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cc2ccccc2cn1
InChIInChI=1S/C22H19N3O3/c26-20(19-14-17-8-4-5-9-18(17)15-23-19)22(28)25-12-10-24(11-13-25)21(27)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2
InChIKeyPJTWMWBNPLEDHP-UHFFFAOYSA-N
XLogP2.40
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4,7-Phenanthroline-5,6-dione
CID 6764
7H-Naphtho(1,2,3-ij)(2,7)naphthyridin-7-one
CID 387195
1-(2,7-Naphthyridin-3-yl)ethanone
CID 155795
N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-oxo-5-p-tolyl-7,8-dihydro-1,7-naphthyridine-6-carboxamide
CID 9871754
2-Pyridyl(2-quinolyl)methanone
CID 2817968
7-Amino-2-(pyridin-2-yl)quinoline-5,8-dione
CID 21771691
2-Isoquinolinium-2-yl-1-phenylethan-1-one bromide
CID 2794851
1-Isoquinolinyl phenyl ketone
CID 280081
Piberaline
CID 65975
2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide
CID 11430774
XR-9577
CID 15950351
Pyridine amide, 33
CID 44237007

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione (CID 5280260) is 1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1cc2ccccc2cn1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione?
The InChIKey is PJTWMWBNPLEDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-20(19-14-17-8-4-5-9-18(17)15-23-19)22(28)25-12-10-24(11-13-25)21(27)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione has a molecular weight of 373.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-isoquinolin-3-ylethane-1,2-dione is sourced from PubChem (CID 5280260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).