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

C31H27N3O3 — CID 2898084

IUPAC2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(C=Cc1cccc2ccccc12)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C31H27N3O3/c35-28(15-14-23-8-3-7-22-6-1-2-11-25(22)23)33-19-16-32(17-20-33)18-21-34-30(36)26-12-4-9-24-10-5-13-27(29(24)26)31(34)37/h1-15H,16-21H2
InChIKeyXCNIMVDKDKXYGM-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.45
Rot. Bonds5

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

2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2898084) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2898084
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(C=Cc1cccc2ccccc12)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C31H27N3O3/c35-28(15-14-23-8-3-7-22-6-1-2-11-25(22)23)33-19-16-32(17-20-33)18-21-34-30(36)26-12-4-9-24-10-5-13-27(29(24)26)31(34)37/h1-15H,16-21H2
InChIKeyXCNIMVDKDKXYGM-UHFFFAOYSA-N
XLogP4.45
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 2898084) is 2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is O=C(C=Cc1cccc2ccccc12)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of 2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is XCNIMVDKDKXYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c35-28(15-14-23-8-3-7-22-6-1-2-11-25(22)23)33-19-16-32(17-20-33)18-21-34-30(36)26-12-4-9-24-10-5-13-27(29(24)26)31(34)37/h1-15H,16-21H2.
What are the key properties of 2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 489.58 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-naphthalen-1-ylprop-2-enoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2898084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).