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

C34H44N4O11 — CID 163181815

IUPAC4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
SMILESCNCCC1(CCC2CNC(=O)C2)Oc2c(cc3c(=O)cc(C)oc3c2N2C=C3N=CC=C3C2)CC1OOCC(O)C(O)C(O)C(O)CO
InChIInChI=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/h4,7,9,11,15,19,25-27,30-31,35,39,41-42,44-45H,3,5-6,8,10,12-14,16-17H2,1-2H3,(H,37,43)
InChIKeyZKCWOQBKQFWBRC-UHFFFAOYSA-N
MW684.74 g/mol
LogP-0.27
Rot. Bonds15

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

4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (PubChem CID 163181815) has the molecular formula C34H44N4O11 and a molecular weight of 684.74 g/mol. Its IUPAC name is 4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
PubChem CID163181815
Molecular FormulaC34H44N4O11
Molecular Weight684.74 g/mol
Exact Mass684.30
IUPAC Name4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one
SMILESCNCCC1(CCC2CNC(=O)C2)Oc2c(cc3c(=O)cc(C)oc3c2N2C=C3N=CC=C3C2)CC1OOCC(O)C(O)C(O)C(O)CO
InChIInChI=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/h4,7,9,11,15,19,25-27,30-31,35,39,41-42,44-45H,3,5-6,8,10,12-14,16-17H2,1-2H3,(H,37,43)
InChIKeyZKCWOQBKQFWBRC-UHFFFAOYSA-N
XLogP-0.27
TPSA215.78 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.74
LogP ≤ 5-0.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one (CID 163181815) is 4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is CNCCC1(CCC2CNC(=O)C2)Oc2c(cc3c(=O)cc(C)oc3c2N2C=C3N=CC=C3C2)CC1OOCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
The InChIKey is ZKCWOQBKQFWBRC-UHFFFAOYSA-N. 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/h4,7,9,11,15,19,25-27,30-31,35,39,41-42,44-45H,3,5-6,8,10,12-14,16-17H2,1-2H3,(H,37,43).
What are the key properties of 4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one?
4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one has a molecular weight of 684.74 g/mol, XLogP of -0.27, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-methyl-2-[2-(methylamino)ethyl]-6-oxo-3-(2,3,4,5,6-pentahydroxyhexylperoxy)-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 163181815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).