(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide

C23H25N6O+ — CID 7367749

IUPAC(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide
SMILESC[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H24N6O/c1-28-11-13-29(14-12-28)22-21(26-19-9-5-6-10-20(19)27-22)18(15-24)23(30)25-16-17-7-3-2-4-8-17/h2-10,18H,11-14,16H2,1H3,(H,25,30)/p+1/t18-/m0/s1
InChIKeyHEBPKYOFHYECGM-SFHVURJKSA-O
MW401.49 g/mol
LogP0.89
Rot. Bonds5

About (2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide

(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide (PubChem CID 7367749) has the molecular formula C23H25N6O+ and a molecular weight of 401.49 g/mol. Its IUPAC name is (2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide
PubChem CID7367749
Molecular FormulaC23H25N6O+
Molecular Weight401.49 g/mol
Exact Mass401.21
IUPAC Name(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide
SMILESC[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C23H24N6O/c1-28-11-13-29(14-12-28)22-21(26-19-9-5-6-10-20(19)27-22)18(15-24)23(30)25-16-17-7-3-2-4-8-17/h2-10,18H,11-14,16H2,1H3,(H,25,30)/p+1/t18-/m0/s1
InChIKeyHEBPKYOFHYECGM-SFHVURJKSA-O
XLogP0.89
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837315
2-[3-(4-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
CID 4275700
(2S)-N-benzyl-2-cyano-2-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetamide
CID 7381848
(2S)-N-benzyl-2-cyano-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]quinoxalin-2-yl]acetamide
CID 7377779
2-methoxyethyl (2S)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate
CID 7403781
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 71560545
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide
CID 659633
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-hexylacetamide
CID 40808095
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide?
The IUPAC name of (2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide (CID 7367749) is (2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide.
What is the SMILES notation for (2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide?
The canonical SMILES for (2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide is C[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)CC1.
What is the InChIKey of (2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide?
The InChIKey is HEBPKYOFHYECGM-SFHVURJKSA-O. The full InChI is InChI=1S/C23H24N6O/c1-28-11-13-29(14-12-28)22-21(26-19-9-5-6-10-20(19)27-22)18(15-24)23(30)25-16-17-7-3-2-4-8-17/h2-10,18H,11-14,16H2,1H3,(H,25,30)/p+1/t18-/m0/s1.
What are the key properties of (2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide?
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide has a molecular weight of 401.49 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide is sourced from PubChem (CID 7367749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).