methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate

C17H18N4O2 — CID 134103035

IUPACmethyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1\Nc2ccccc2N=C1N1CCCCC1
InChIInChI=1S/C17H18N4O2/c1-23-17(22)12(11-18)15-16(21-9-5-2-6-10-21)20-14-8-4-3-7-13(14)19-15/h3-4,7-8,19H,2,5-6,9-10H2,1H3/b15-12-
InChIKeyMVFXEZOBNZOFTD-QINSGFPZSA-N
MW310.36 g/mol
LogP2.58
Rot. Bonds1

About methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate

methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate (PubChem CID 134103035) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate
PubChem CID134103035
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Namemethyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1\Nc2ccccc2N=C1N1CCCCC1
InChIInChI=1S/C17H18N4O2/c1-23-17(22)12(11-18)15-16(21-9-5-2-6-10-21)20-14-8-4-3-7-13(14)19-15/h3-4,7-8,19H,2,5-6,9-10H2,1H3/b15-12-
InChIKeyMVFXEZOBNZOFTD-QINSGFPZSA-N
XLogP2.58
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate?
The IUPAC name of methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate (CID 134103035) is methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate.
What is the SMILES notation for methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate?
The canonical SMILES for methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate is COC(=O)/C(C#N)=C1\Nc2ccccc2N=C1N1CCCCC1.
What is the InChIKey of methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate?
The InChIKey is MVFXEZOBNZOFTD-QINSGFPZSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-23-17(22)12(11-18)15-16(21-9-5-2-6-10-21)20-14-8-4-3-7-13(14)19-15/h3-4,7-8,19H,2,5-6,9-10H2,1H3/b15-12-.
What are the key properties of methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate?
methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate has a molecular weight of 310.36 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate is sourced from PubChem (CID 134103035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).