[6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate

C41H45N8O6+ — CID 123280426

IUPAC[6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc3c(c2)ncc[n+]3OC(=O)C2CCN(c3ccc4nccnc4c3)C2)C1
InChIInChI=1S/C41H44N8O6/c50-39(27-3-8-37-38(21-27)54-20-19-53-37)35(26-46-14-1-2-15-46)45-40(51)28-9-16-47(24-28)31-5-7-36-34(23-31)44-13-18-49(36)55-41(52)29-10-17-48(25-29)30-4-6-32-33(22-30)43-12-11-42-32/h3-8,11-13,18,21-23,28-29,35,39,50H,1-2,9-10,14-17,19-20,24-26H2/p+1
InChIKeyPJSPSUPQZICDTJ-UHFFFAOYSA-O
MW745.86 g/mol
LogP2.86
Rot. Bonds10

About [6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate

[6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate (PubChem CID 123280426) has the molecular formula C41H45N8O6+ and a molecular weight of 745.86 g/mol. Its IUPAC name is [6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate
PubChem CID123280426
Molecular FormulaC41H45N8O6+
Molecular Weight745.86 g/mol
Exact Mass745.35
IUPAC Name[6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate
SMILESO=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc3c(c2)ncc[n+]3OC(=O)C2CCN(c3ccc4nccnc4c3)C2)C1
InChIInChI=1S/C41H44N8O6/c50-39(27-3-8-37-38(21-27)54-20-19-53-37)35(26-46-14-1-2-15-46)45-40(51)28-9-16-47(24-28)31-5-7-36-34(23-31)44-13-18-49(36)55-41(52)29-10-17-48(25-29)30-4-6-32-33(22-30)43-12-11-42-32/h3-8,11-13,18,21-23,28-29,35,39,50H,1-2,9-10,14-17,19-20,24-26H2/p+1
InChIKeyPJSPSUPQZICDTJ-UHFFFAOYSA-O
XLogP2.86
TPSA146.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.86
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate?
The IUPAC name of [6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate (CID 123280426) is [6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for [6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate?
The canonical SMILES for [6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate is O=C(NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2)C1CCN(c2ccc3c(c2)ncc[n+]3OC(=O)C2CCN(c3ccc4nccnc4c3)C2)C1.
What is the InChIKey of [6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate?
The InChIKey is PJSPSUPQZICDTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H44N8O6/c50-39(27-3-8-37-38(21-27)54-20-19-53-37)35(26-46-14-1-2-15-46)45-40(51)28-9-16-47(24-28)31-5-7-36-34(23-31)44-13-18-49(36)55-41(52)29-10-17-48(25-29)30-4-6-32-33(22-30)43-12-11-42-32/h3-8,11-13,18,21-23,28-29,35,39,50H,1-2,9-10,14-17,19-20,24-26H2/p+1.
What are the key properties of [6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate?
[6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate has a molecular weight of 745.86 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]quinoxalin-1-ium-1-yl] 1-quinoxalin-6-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 123280426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).