4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

C34H45N4O11+ — CID 163120591

About 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one

4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 163120591) has the molecular formula C34H45N4O11+ and a molecular weight of 685.75 g/mol. Its IUPAC name is 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 163120591
• Molecular Formula: C34H45N4O11+
• Molecular Weight: 685.75 g/mol
• Exact Mass: 685.31
• IUPAC Name: 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
• SMILES: CNCCC1(CCC2CNC(=O)C2)Oc2c(cc3c(=O)cc(C)oc3c2[NH+]2C=C3C=CN=C3C2)CC1OOCC(O)C(O)C(O)C(O)CO
• InChI: InChI=1S/C34H44N4O11/c1-18-9-24(40)22-11-21-12-27(49-46-17-26(42)31(45)30(44)25(41)16-39)34(6-8-35-2,5-3-19-10-28(43)37-13-19)48-32(21)29(33(22)47-18)38-14-20-4-7-36-23(20)15-38/h4,7,9,11,14,19,25-27,30-31,35,39,41-42,44-45H,3,5-6,8,10,12-13,15-17H2,1-2H3,(H,37,43)/p+1
• InChIKey: BJLSYSZYEIQBQD-UHFFFAOYSA-O
• XLogP: -1.56
• TPSA: 216.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.75
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The IUPAC name of 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (CID 163120591) is 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The canonical SMILES for 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is CNCCC1(CCC2CNC(=O)C2)Oc2c(cc3c(=O)cc(C)oc3c2[NH+]2C=C3C=CN=C3C2)CC1OOCC(O)C(O)C(O)C(O)CO.

What is the InChIKey of 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

The InChIKey is BJLSYSZYEIQBQD-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H44N4O11/c1-18-9-24(40)22-11-21-12-27(49-46-17-26(42)31(45)30(44)25(41)16-39)34(6-8-35-2,5-3-19-10-28(43)37-13-19)48-32(21)29(33(22)47-18)38-14-20-4-7-36-23(20)15-38/h4,7,9,11,14,19,25-27,30-31,35,39,41-42,44-45H,3,5-6,8,10,12-13,15-17H2,1-2H3,(H,37,43)/p+1.

What are the key properties of 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?

4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 685.75 g/mol, XLogP of -1.56, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 163120591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).