4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione

C19H19N3O2 — CID 123260237

IUPAC4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESC=CCN1CCN(c2ccc3cccc4c3c2C(=O)NC4=O)CC1
InChIInChI=1S/C19H19N3O2/c1-2-8-21-9-11-22(12-10-21)15-7-6-13-4-3-5-14-16(13)17(15)19(24)20-18(14)23/h2-7H,1,8-12H2,(H,20,23,24)
InChIKeyQRCVKUVBSYYVSB-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.03
Rot. Bonds3

About 4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione

4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 123260237) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID123260237
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESC=CCN1CCN(c2ccc3cccc4c3c2C(=O)NC4=O)CC1
InChIInChI=1S/C19H19N3O2/c1-2-8-21-9-11-22(12-10-21)15-7-6-13-4-3-5-14-16(13)17(15)19(24)20-18(14)23/h2-7H,1,8-12H2,(H,20,23,24)
InChIKeyQRCVKUVBSYYVSB-UHFFFAOYSA-N
XLogP2.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione (CID 123260237) is 4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione is C=CCN1CCN(c2ccc3cccc4c3c2C(=O)NC4=O)CC1.
What is the InChIKey of 4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is QRCVKUVBSYYVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-2-8-21-9-11-22(12-10-21)15-7-6-13-4-3-5-14-16(13)17(15)19(24)20-18(14)23/h2-7H,1,8-12H2,(H,20,23,24).
What are the key properties of 4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 321.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 123260237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).