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

C31H37N5O2 — CID 44512690

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

2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 44512690) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 44512690
• Molecular Formula: C31H37N5O2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.29
• IUPAC Name: 2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione
• SMILES: CN(C)CCN1C(=O)c2cccc3c(N4CCN(C/C=C/c5ccc(N(C)C)cc5)CC4)ccc(c23)C1=O
• InChI: InChI=1S/C31H37N5O2/c1-32(2)17-22-36-30(37)26-9-5-8-25-28(15-14-27(29(25)26)31(36)38)35-20-18-34(19-21-35)16-6-7-23-10-12-24(13-11-23)33(3)4/h5-15H,16-22H2,1-4H3/b7-6+
• InChIKey: OIKQBMFWYQNFRQ-VOTSOKGWSA-N
• XLogP: 3.90
• TPSA: 50.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione (CID 44512690) is 2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is CN(C)CCN1C(=O)c2cccc3c(N4CCN(C/C=C/c5ccc(N(C)C)cc5)CC4)ccc(c23)C1=O.

What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is OIKQBMFWYQNFRQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-32(2)17-22-36-30(37)26-9-5-8-25-28(15-14-27(29(25)26)31(36)38)35-20-18-34(19-21-35)16-6-7-23-10-12-24(13-11-23)33(3)4/h5-15H,16-22H2,1-4H3/b7-6+.

What are the key properties of 2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione?

2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 511.67 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)ethyl]-6-[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]piperazin-1-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 44512690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).