propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate

C26H27N5O4 — CID 660491

IUPACpropan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
SMILESCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H27N5O4/c1-17(2)35-26(32)19(14-27)24-25(29-21-6-4-3-5-20(21)28-24)31-11-9-30(10-12-31)15-18-7-8-22-23(13-18)34-16-33-22/h3-8,13,17,19H,9-12,15-16H2,1-2H3
InChIKeyGNOZYRIMUCAWJO-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.24
Rot. Bonds6

About propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate

propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 660491) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
PubChem CID660491
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Namepropan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
SMILESCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H27N5O4/c1-17(2)35-26(32)19(14-27)24-25(29-21-6-4-3-5-20(21)28-24)31-11-9-30(10-12-31)15-18-7-8-22-23(13-18)34-16-33-22/h3-8,13,17,19H,9-12,15-16H2,1-2H3
InChIKeyGNOZYRIMUCAWJO-UHFFFAOYSA-N
XLogP3.24
TPSA100.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
CID 40995250
(2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyano-N-cyclohexylacetamide
CID 40838073
heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 3821473
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
propan-2-yl (2S)-2-cyano-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]quinoxalin-2-yl]acetate
CID 6583085
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4145652
[(2R)-1-methoxypropan-2-yl] (2R)-2-cyano-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 41032850
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171999088
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320
cyclohexyl (2S)-2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 7182385
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94036108
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 53498065

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The IUPAC name of propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate (CID 660491) is propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate.
What is the SMILES notation for propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The canonical SMILES for propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate is CC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The InChIKey is GNOZYRIMUCAWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-17(2)35-26(32)19(14-27)24-25(29-21-6-4-3-5-20(21)28-24)31-11-9-30(10-12-31)15-18-7-8-22-23(13-18)34-16-33-22/h3-8,13,17,19H,9-12,15-16H2,1-2H3.
What are the key properties of propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 473.53 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 660491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).