[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate

C32H25N3O5 — CID 23832104

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C32H25N3O5/c1-2-26(31(36)33-23-14-16-27-28(18-23)39-19-38-27)40-32(37)22-13-15-24-25(17-22)35-30(21-11-7-4-8-12-21)29(34-24)20-9-5-3-6-10-20/h3-18,26H,2,19H2,1H3,(H,33,36)
InChIKeyOOTQICPREXHOPC-UHFFFAOYSA-N
MW531.57 g/mol
LogP6.27
Rot. Bonds7

About [1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate

[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate (PubChem CID 23832104) has the molecular formula C32H25N3O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
PubChem CID23832104
Molecular FormulaC32H25N3O5
Molecular Weight531.57 g/mol
Exact Mass531.18
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C32H25N3O5/c1-2-26(31(36)33-23-14-16-27-28(18-23)39-19-38-27)40-32(37)22-13-15-24-25(17-22)35-30(21-11-7-4-8-12-21)29(34-24)20-9-5-3-6-10-20/h3-18,26H,2,19H2,1H3,(H,33,36)
InChIKeyOOTQICPREXHOPC-UHFFFAOYSA-N
XLogP6.27
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23832000
[1-(2-fluoroanilino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23888200
N-(1,3-benzodioxol-5-yl)-2-phenoxybutanamide
CID 2932623
[1-oxo-1-(4-sulfamoylanilino)butan-2-yl] 2,3-bis(4-methoxyphenyl)quinoxaline-6-carboxylate
CID 25035690
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 41477330
[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972188
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23916326
(2R,3R)-N-(1,3-benzodioxol-5-yl)-3-methyl-2-phenylpentanamide
CID 8700986
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23888311
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23860226

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate (CID 23832104) is [1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate is CCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
The InChIKey is OOTQICPREXHOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O5/c1-2-26(31(36)33-23-14-16-27-28(18-23)39-19-38-27)40-32(37)22-13-15-24-25(17-22)35-30(21-11-7-4-8-12-21)29(34-24)20-9-5-3-6-10-20/h3-18,26H,2,19H2,1H3,(H,33,36).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate has a molecular weight of 531.57 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate is sourced from PubChem (CID 23832104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).