2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione

C23H21N3O3 — CID 1367305

IUPAC2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3cccc4c(N5CCNCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C23H21N3O3/c1-29-16-7-5-15(6-8-16)26-22(27)18-4-2-3-17-20(25-13-11-24-12-14-25)10-9-19(21(17)18)23(26)28/h2-10,24H,11-14H2,1H3
InChIKeyYQTHKVJWZHZIFH-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.06
Rot. Bonds3

About 2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione

2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 1367305) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID1367305
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCOc1ccc(N2C(=O)c3cccc4c(N5CCNCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C23H21N3O3/c1-29-16-7-5-15(6-8-16)26-22(27)18-4-2-3-17-20(25-13-11-24-12-14-25)10-9-19(21(17)18)23(26)28/h2-10,24H,11-14H2,1H3
InChIKeyYQTHKVJWZHZIFH-UHFFFAOYSA-N
XLogP3.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 1367305) is 2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione is COc1ccc(N2C(=O)c3cccc4c(N5CCNCC5)ccc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is YQTHKVJWZHZIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-29-16-7-5-15(6-8-16)26-22(27)18-4-2-3-17-20(25-13-11-24-12-14-25)10-9-19(21(17)18)23(26)28/h2-10,24H,11-14H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 387.44 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-piperazin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1367305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).