(Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile

C20H21N5O4 — CID 11567402

IUPAC(Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile
SMILESC=CCN1CCN(c2nc3ccccc3nc2C#N)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H17N5.C4H4O4/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16;5-3(6)1-2-4(7)8/h2-6H,1,7-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUHLVYEOCPBNJNA-BTJKTKAUSA-N
MW395.42 g/mol
LogP1.52
Rot. Bonds5

About (Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile

(Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile (PubChem CID 11567402) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile
PubChem CID11567402
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name(Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile
SMILESC=CCN1CCN(c2nc3ccccc3nc2C#N)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H17N5.C4H4O4/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16;5-3(6)1-2-4(7)8/h2-6H,1,7-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUHLVYEOCPBNJNA-BTJKTKAUSA-N
XLogP1.52
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile?
The IUPAC name of (Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile (CID 11567402) is (Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile?
The canonical SMILES for (Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile is C=CCN1CCN(c2nc3ccccc3nc2C#N)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile?
The InChIKey is UHLVYEOCPBNJNA-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H17N5.C4H4O4/c1-2-7-20-8-10-21(11-9-20)16-15(12-17)18-13-5-3-4-6-14(13)19-16;5-3(6)1-2-4(7)8/h2-6H,1,7-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile?
(Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile has a molecular weight of 395.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-(4-prop-2-enylpiperazin-1-yl)quinoxaline-2-carbonitrile is sourced from PubChem (CID 11567402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).