2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide

C35H32N6O — CID 4275700

IUPAC2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
SMILESN#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H32N6O/c36-24-29(35(42)37-25-26-12-4-1-5-13-26)32-34(39-31-19-11-10-18-30(31)38-32)41-22-20-40(21-23-41)33(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-19,29,33H,20-23,25H2,(H,37,42)
InChIKeyULVADSDUHSBICF-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.46
Rot. Bonds8

About 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide

2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide (PubChem CID 4275700) has the molecular formula C35H32N6O and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide.

Molecular Properties

Compound Name2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
PubChem CID4275700
Molecular FormulaC35H32N6O
Molecular Weight552.68 g/mol
Exact Mass552.26
IUPAC Name2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
SMILESN#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C35H32N6O/c36-24-29(35(42)37-25-26-12-4-1-5-13-26)32-34(39-31-19-11-10-18-30(31)38-32)41-22-20-40(21-23-41)33(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-19,29,33H,20-23,25H2,(H,37,42)
InChIKeyULVADSDUHSBICF-UHFFFAOYSA-N
XLogP5.46
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide with MolForge

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Related Compounds

(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide
CID 7367749
methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837315
prop-2-enyl (2S)-2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 28685563
(2S)-N-benzyl-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetamide
CID 7377779
(2S)-N-benzyl-2-cyano-2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetamide
CID 7381848
2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 71560545
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide
CID 71559907
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide
CID 659633
2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 71560288
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[[3-(6-methylpyrazin-2-yl)oxyphenyl]methyl]acetamide
CID 71560919

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide?
The IUPAC name of 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide (CID 4275700) is 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide.
What is the SMILES notation for 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide?
The canonical SMILES for 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide is N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide?
The InChIKey is ULVADSDUHSBICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O/c36-24-29(35(42)37-25-26-12-4-1-5-13-26)32-34(39-31-19-11-10-18-30(31)38-32)41-22-20-40(21-23-41)33(27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-19,29,33H,20-23,25H2,(H,37,42).
What are the key properties of 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide?
2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide has a molecular weight of 552.68 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide is sourced from PubChem (CID 4275700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).