methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate

C23H23N5O4 — CID 40837325

IUPACmethyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccco2)CC1
InChIInChI=1S/C23H23N5O4/c1-31-23(30)15-8-10-28(11-9-15)21-20(26-18-6-2-3-7-19(18)27-21)17(13-24)22(29)25-14-16-5-4-12-32-16/h2-7,12,15,17H,8-11,14H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyIBYOEXNLJGLDAS-KRWDZBQOSA-N
MW433.47 g/mol
LogP2.54
Rot. Bonds6

About methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate

methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate (PubChem CID 40837325) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
PubChem CID40837325
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Namemethyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccco2)CC1
InChIInChI=1S/C23H23N5O4/c1-31-23(30)15-8-10-28(11-9-15)21-20(26-18-6-2-3-7-19(18)27-21)17(13-24)22(29)25-14-16-5-4-12-32-16/h2-7,12,15,17H,8-11,14H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyIBYOEXNLJGLDAS-KRWDZBQOSA-N
XLogP2.54
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[3-[(1S)-2-(benzylamino)-1-cyano-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 40837315
ethyl 1-[3-[(1R)-1-cyano-2-(3-methoxypropylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 41029517
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
(2R)-2-cyano-N-(furan-2-ylmethyl)-2-(3-propan-2-yloxyquinoxalin-2-yl)acetamide
CID 7709311
(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
(2S)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 40838076
2-[3-(azepan-1-yl)quinoxalin-2-yl]-2-cyano-N-(thiophen-2-ylmethyl)acetamide
CID 71559907
2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]-N-prop-2-enylacetamide
CID 4295438
ethyl 1-[3-[(1R)-1-cyano-2-oxo-2-prop-2-enoxyethyl]quinoxalin-2-yl]piperidine-4-carboxylate
CID 7190269
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate (CID 40837325) is methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccco2)CC1.
What is the InChIKey of methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
The InChIKey is IBYOEXNLJGLDAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-31-23(30)15-8-10-28(11-9-15)21-20(26-18-6-2-3-7-19(18)27-21)17(13-24)22(29)25-14-16-5-4-12-32-16/h2-7,12,15,17H,8-11,14H2,1H3,(H,25,29)/t17-/m0/s1.
What are the key properties of methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate?
methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate has a molecular weight of 433.47 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(1R)-1-cyano-2-(furan-2-ylmethylamino)-2-oxoethyl]quinoxalin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 40837325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).