2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol

C26H22N2O6 — CID 54109827

IUPAC2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
SMILESOC=c1c2c(O)n(Cc3ccccc3)c(O)c2c(=CO)c2c(O)n(Cc3ccccc3)c(O)c12
InChIInChI=1S/C26H22N2O6/c29-13-17-19-20(24(32)27(23(19)31)11-15-7-3-1-4-8-15)18(14-30)22-21(17)25(33)28(26(22)34)12-16-9-5-2-6-10-16/h1-10,13-14,29-34H,11-12H2/b17-13-,18-14+
InChIKeyNGHQRHCVTRZJLY-SIJTWYJSSA-N
MW458.47 g/mol
LogP3.11
Rot. Bonds4

About 2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol

2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol (PubChem CID 54109827) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is 2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol.

Molecular Properties

Compound Name2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
PubChem CID54109827
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
SMILESOC=c1c2c(O)n(Cc3ccccc3)c(O)c2c(=CO)c2c(O)n(Cc3ccccc3)c(O)c12
InChIInChI=1S/C26H22N2O6/c29-13-17-19-20(24(32)27(23(19)31)11-15-7-3-1-4-8-15)18(14-30)22-21(17)25(33)28(26(22)34)12-16-9-5-2-6-10-16/h1-10,13-14,29-34H,11-12H2/b17-13-,18-14+
InChIKeyNGHQRHCVTRZJLY-SIJTWYJSSA-N
XLogP3.11
TPSA131.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(E)-3-[1,3-dihydroxy-2-[[4-(hydroxymethyl)phenyl]methyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184410
2-[4-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54291137
4-Ethyl-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53655842
2-[4-(4-Benzylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53659326
2,6-Bis(chloromethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 53726911
4,8-Bis(hydroxymethylidene)-2,6-diphenylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 53762100
3-[2,5-Dihydroxy-1-[4-[(4-methylphenyl)methyl]phenyl]pyrrol-3-yl]-1-methylpyrrole-2,5-diol
CID 53826610
2-[4-(4-Benzhydrylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53861849
2,6-Bis(4-bromophenyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 53883658
4-Benzyl-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-1-carbonitrile
CID 53924827
4,10-Bis(prop-2-enyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,5,9,11-tetrol
CID 53933141
4,10-Diethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53958613

Frequently Asked Questions

What is the IUPAC name of 2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
The IUPAC name of 2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol (CID 54109827) is 2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol.
What is the SMILES notation for 2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
The canonical SMILES for 2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol is OC=c1c2c(O)n(Cc3ccccc3)c(O)c2c(=CO)c2c(O)n(Cc3ccccc3)c(O)c12.
What is the InChIKey of 2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
The InChIKey is NGHQRHCVTRZJLY-SIJTWYJSSA-N. The full InChI is InChI=1S/C26H22N2O6/c29-13-17-19-20(24(32)27(23(19)31)11-15-7-3-1-4-8-15)18(14-30)22-21(17)25(33)28(26(22)34)12-16-9-5-2-6-10-16/h1-10,13-14,29-34H,11-12H2/b17-13-,18-14+.
What are the key properties of 2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol?
2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol has a molecular weight of 458.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibenzyl-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol is sourced from PubChem (CID 54109827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).