2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C27H24N4O5 — CID 5341912

About 2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 5341912) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 5341912
• Molecular Formula: C27H24N4O5
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.17
• IUPAC Name: 2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
• InChI: InChI=1S/C27H24N4O5/c32-24(12-9-19-7-10-21(11-8-19)31(35)36)29-16-13-28(14-17-29)15-18-30-26(33)22-5-1-3-20-4-2-6-23(25(20)22)27(30)34/h1-12H,13-18H2/b12-9+
• InChIKey: IABVCGUCNSXRID-FMIVXFBMSA-N
• XLogP: 3.20
• TPSA: 104.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 5341912) is 2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

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

The canonical SMILES for 2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.

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

The InChIKey is IABVCGUCNSXRID-FMIVXFBMSA-N. The full InChI is InChI=1S/C27H24N4O5/c32-24(12-9-19-7-10-21(11-8-19)31(35)36)29-16-13-28(14-17-29)15-18-30-26(33)22-5-1-3-20-4-2-6-23(25(20)22)27(30)34/h1-12H,13-18H2/b12-9+.

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

2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 484.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 5341912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).