6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione

C20H21N3O2 — CID 177343188

IUPAC6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESC=CCN1CCN(c2ccc3c4c(cccc24)C(=O)NC3=O)C(C)C1
InChIInChI=1S/C20H21N3O2/c1-3-9-22-10-11-23(13(2)12-22)17-8-7-16-18-14(17)5-4-6-15(18)19(24)21-20(16)25/h3-8,13H,1,9-12H2,2H3,(H,21,24,25)
InChIKeyXYTJEEUINOYLSW-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.42
Rot. Bonds3

About 6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione

6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 177343188) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID177343188
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESC=CCN1CCN(c2ccc3c4c(cccc24)C(=O)NC3=O)C(C)C1
InChIInChI=1S/C20H21N3O2/c1-3-9-22-10-11-23(13(2)12-22)17-8-7-16-18-14(17)5-4-6-15(18)19(24)21-20(16)25/h3-8,13H,1,9-12H2,2H3,(H,21,24,25)
InChIKeyXYTJEEUINOYLSW-UHFFFAOYSA-N
XLogP2.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.42
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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Related Compounds

Amonafide
CID 50515
4-Amino-1,8-naphthalimide
CID 1720
2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 87935
PJ-34
CID 4858
Solvent Yellow 44
CID 75589
4-Amino-N-phenyl-1,8-naphthalimide
CID 202512
1H-Benz(de)isoquinoline-1,3(2H)-dione, 5-amino-2-(2-(diethylamino)ethyl)-
CID 328773
6-Dimethylamino-2-methyl-benzo[de]isoquinoline-1,3-dione
CID 2849973
2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)propyl)phenanthridin-6(5H)-one
CID 10216071
1H-benzo[de]isoquinoline-1,3(2H)-dione, 16
CID 11604802
5-(acetylamino)-2-methyl-N-[(1R)-1-(1-naphthalenyl)ethyl]benzamide
CID 44235889
3-Morpholin-4-ylmethyl-5H-phenanthridin-6-one
CID 44403357

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione (CID 177343188) is 6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione is C=CCN1CCN(c2ccc3c4c(cccc24)C(=O)NC3=O)C(C)C1.
What is the InChIKey of 6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is XYTJEEUINOYLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-9-22-10-11-23(13(2)12-22)17-8-7-16-18-14(17)5-4-6-15(18)19(24)21-20(16)25/h3-8,13H,1,9-12H2,2H3,(H,21,24,25).
What are the key properties of 6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 335.41 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-4-prop-2-enylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 177343188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).