methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate

C25H25N5O3 — CID 40837315

IUPACmethyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C25H25N5O3/c1-33-25(32)18-11-13-30(14-12-18)23-22(28-20-9-5-6-10-21(20)29-23)19(15-26)24(31)27-16-17-7-3-2-4-8-17/h2-10,18-19H,11-14,16H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyPUKHCRRUJLXFBD-LJQANCHMSA-N
MW443.51 g/mol
LogP2.94
Rot. Bonds6

About methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate

methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate (PubChem CID 40837315) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
PubChem CID40837315
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Namemethyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C25H25N5O3/c1-33-25(32)18-11-13-30(14-12-18)23-22(28-20-9-5-6-10-21(20)29-23)19(15-26)24(31)27-16-17-7-3-2-4-8-17/h2-10,18-19H,11-14,16H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyPUKHCRRUJLXFBD-LJQANCHMSA-N
XLogP2.94
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837325
(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
(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-benzhydrylpiperazin-1-yl)quinoxalin-2-yl]-N-benzyl-2-cyanoacetamide
CID 4275700
ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 41029517
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 40838076
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-hexylacetamide
CID 40808095
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
2-[3-(azepan-1-yl)-7-methoxyquinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 71560288
2-[3-(4-acetyl-1,4-diazepan-1-yl)quinoxalin-2-yl]-2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 71560545

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate (CID 40837315) is methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)CC1.
What is the InChIKey of methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The InChIKey is PUKHCRRUJLXFBD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-33-25(32)18-11-13-30(14-12-18)23-22(28-20-9-5-6-10-21(20)29-23)19(15-26)24(31)27-16-17-7-3-2-4-8-17/h2-10,18-19H,11-14,16H2,1H3,(H,27,31)/t19-/m1/s1.
What are the key properties of methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate has a molecular weight of 443.51 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 40837315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).