2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C32H29N3O3 — CID 3338614

IUPAC2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C32H29N3O3/c36-30-26-15-7-13-25-14-8-16-27(29(25)26)31(37)35(30)22-19-33-17-20-34(21-18-33)32(38)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,28H,17-22H2
InChIKeyZSMKXQDNRBYBBG-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.41
Rot. Bonds6

About 2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 3338614) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID3338614
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC Name2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(C(c1ccccc1)c1ccccc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C32H29N3O3/c36-30-26-15-7-13-25-14-8-16-27(29(25)26)31(37)35(30)22-19-33-17-20-34(21-18-33)32(38)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,28H,17-22H2
InChIKeyZSMKXQDNRBYBBG-UHFFFAOYSA-N
XLogP4.41
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 3338614) is 2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is O=C(C(c1ccccc1)c1ccccc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is ZSMKXQDNRBYBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3/c36-30-26-15-7-13-25-14-8-16-27(29(25)26)31(37)35(30)22-19-33-17-20-34(21-18-33)32(38)28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,28H,17-22H2.
What are the key properties of 2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 503.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 3338614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).