methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate

C26H27N5O3 — CID 659743

IUPACmethyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C26H27N5O3/c1-34-26(33)19-12-15-31(16-13-19)24-23(29-21-9-5-6-10-22(21)30-24)20(17-27)25(32)28-14-11-18-7-3-2-4-8-18/h2-10,19-20H,11-16H2,1H3,(H,28,32)
InChIKeyNFRMUTNZJDQGFW-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.99
Rot. Bonds7

About methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate

methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate (PubChem CID 659743) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate
PubChem CID659743
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Namemethyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C26H27N5O3/c1-34-26(33)19-12-15-31(16-13-19)24-23(29-21-9-5-6-10-22(21)30-24)20(17-27)25(32)28-14-11-18-7-3-2-4-8-18/h2-10,19-20H,11-16H2,1H3,(H,28,32)
InChIKeyNFRMUTNZJDQGFW-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate 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 methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate (CID 659743) is methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1.
What is the InChIKey of methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The InChIKey is NFRMUTNZJDQGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-34-26(33)19-12-15-31(16-13-19)24-23(29-21-9-5-6-10-22(21)30-24)20(17-27)25(32)28-14-11-18-7-3-2-4-8-18/h2-10,19-20H,11-16H2,1H3,(H,28,32).
What are the key properties of methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[1-cyano-2-oxo-2-(2-phenylethylamino)ethyl]quinoxalin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 659743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).