ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate

C26H27N5O3 — CID 660313

IUPACethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccccc2)C1
InChIInChI=1S/C26H27N5O3/c1-2-34-26(33)19-11-8-14-31(17-19)24-23(29-21-12-6-7-13-22(21)30-24)20(15-27)25(32)28-16-18-9-4-3-5-10-18/h3-7,9-10,12-13,19-20H,2,8,11,14,16-17H2,1H3,(H,28,32)
InChIKeyIUMXMQSPIMHHAM-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.33
Rot. Bonds7

About ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate

ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate (PubChem CID 660313) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
PubChem CID660313
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Nameethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccccc2)C1
InChIInChI=1S/C26H27N5O3/c1-2-34-26(33)19-11-8-14-31(17-19)24-23(29-21-12-6-7-13-22(21)30-24)20(15-27)25(32)28-16-18-9-4-3-5-10-18/h3-7,9-10,12-13,19-20H,2,8,11,14,16-17H2,1H3,(H,28,32)
InChIKeyIUMXMQSPIMHHAM-UHFFFAOYSA-N
XLogP3.33
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate (CID 660313) is ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)NCc2ccccc2)C1.
What is the InChIKey of ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
The InChIKey is IUMXMQSPIMHHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-2-34-26(33)19-11-8-14-31(17-19)24-23(29-21-12-6-7-13-22(21)30-24)20(15-27)25(32)28-16-18-9-4-3-5-10-18/h3-7,9-10,12-13,19-20H,2,8,11,14,16-17H2,1H3,(H,28,32).
What are the key properties of ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate?
ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-3-carboxylate is sourced from PubChem (CID 660313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).