2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione

C35H36N4O2 — CID 44512687

IUPAC2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3c(N4CCN(CC=C(c5ccccc5)c5ccccc5)CC4)ccc(c23)C1=O
InChIInChI=1S/C35H36N4O2/c1-36(2)20-25-39-34(40)30-15-9-14-29-32(17-16-31(33(29)30)35(39)41)38-23-21-37(22-24-38)19-18-28(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-18H,19-25H2,1-2H3
InChIKeyUYUDUKVVIMLPSM-UHFFFAOYSA-N
MW544.70 g/mol
LogP5.25
Rot. Bonds8

About 2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione

2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 44512687) has the molecular formula C35H36N4O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID44512687
Molecular FormulaC35H36N4O2
Molecular Weight544.70 g/mol
Exact Mass544.28
IUPAC Name2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3c(N4CCN(CC=C(c5ccccc5)c5ccccc5)CC4)ccc(c23)C1=O
InChIInChI=1S/C35H36N4O2/c1-36(2)20-25-39-34(40)30-15-9-14-29-32(17-16-31(33(29)30)35(39)41)38-23-21-37(22-24-38)19-18-28(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-18H,19-25H2,1-2H3
InChIKeyUYUDUKVVIMLPSM-UHFFFAOYSA-N
XLogP5.25
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]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-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (CID 44512687) is 2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is CN(C)CCN1C(=O)c2cccc3c(N4CCN(CC=C(c5ccccc5)c5ccccc5)CC4)ccc(c23)C1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is UYUDUKVVIMLPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O2/c1-36(2)20-25-39-34(40)30-15-9-14-29-32(17-16-31(33(29)30)35(39)41)38-23-21-37(22-24-38)19-18-28(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-18H,19-25H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?
2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 544.70 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-6-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 44512687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).