(E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile

C22H29N3O4 — CID 6445887

IUPAC(E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2ccc3c(c2)CCCCC3)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H25N3.C4H4O4/c19-9-4-10-20-11-13-21(14-12-20)18-8-7-16-5-2-1-3-6-17(16)15-18;5-3(6)1-2-4(7)8/h7-8,15H,1-6,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGWYJQESOUBIFFI-WLHGVMLRSA-N
MW399.49 g/mol
LogP2.70
Rot. Bonds5

About (E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile

(E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile (PubChem CID 6445887) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile
PubChem CID6445887
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name(E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile
SMILESN#CCCN1CCN(c2ccc3c(c2)CCCCC3)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H25N3.C4H4O4/c19-9-4-10-20-11-13-21(14-12-20)18-8-7-16-5-2-1-3-6-17(16)15-18;5-3(6)1-2-4(7)8/h7-8,15H,1-6,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGWYJQESOUBIFFI-WLHGVMLRSA-N
XLogP2.70
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile 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 (E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of (E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile (CID 6445887) is (E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for (E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile is N#CCCN1CCN(c2ccc3c(c2)CCCCC3)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile?
The InChIKey is GWYJQESOUBIFFI-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H25N3.C4H4O4/c19-9-4-10-20-11-13-21(14-12-20)18-8-7-16-5-2-1-3-6-17(16)15-18;5-3(6)1-2-4(7)8/h7-8,15H,1-6,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile?
(E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile has a molecular weight of 399.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 6445887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).