(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine

C23H26N2O4Se — CID 6445199

IUPAC(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3[Se]c3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2Se.C4H4O4/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19;5-3(6)1-2-4(7)8/h2-9,17H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBDFIJNCOFFEWEX-WLHGVMLRSA-N
MW473.43 g/mol
LogP0.90
Rot. Bonds3

About (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine

(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine (PubChem CID 6445199) has the molecular formula C23H26N2O4Se and a molecular weight of 473.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine
PubChem CID6445199
Molecular FormulaC23H26N2O4Se
Molecular Weight473.43 g/mol
Exact Mass474.11
IUPAC Name(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccccc3[Se]c3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H22N2Se.C4H4O4/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19;5-3(6)1-2-4(7)8/h2-9,17H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBDFIJNCOFFEWEX-WLHGVMLRSA-N
XLogP0.90
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine (CID 6445199) is (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine is CN1CCN(C2Cc3ccccc3[Se]c3ccccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine?
The InChIKey is BDFIJNCOFFEWEX-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H22N2Se.C4H4O4/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19;5-3(6)1-2-4(7)8/h2-9,17H,10-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine?
(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine has a molecular weight of 473.43 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzoselenepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 6445199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).