2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol

C26H28N2O4 — CID 123484702

IUPAC2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol
SMILESCC1=Cc2c(c(O)n(Cc3ccc(Cn4c(O)c5c(c4O)CCC(C)=C5)cc3)c2O)CC1
InChIInChI=1S/C26H28N2O4/c1-15-3-9-19-21(11-15)25(31)27(23(19)29)13-17-5-7-18(8-6-17)14-28-24(30)20-10-4-16(2)12-22(20)26(28)32/h5-8,11-12,29-32H,3-4,9-10,13-14H2,1-2H3
InChIKeyXXJXISVMQADGJQ-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.91
Rot. Bonds4

About 2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol

2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol (PubChem CID 123484702) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol
PubChem CID123484702
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol
SMILESCC1=Cc2c(c(O)n(Cc3ccc(Cn4c(O)c5c(c4O)CCC(C)=C5)cc3)c2O)CC1
InChIInChI=1S/C26H28N2O4/c1-15-3-9-19-21(11-15)25(31)27(23(19)29)13-17-5-7-18(8-6-17)14-28-24(30)20-10-4-16(2)12-22(20)26(28)32/h5-8,11-12,29-32H,3-4,9-10,13-14H2,1-2H3
InChIKeyXXJXISVMQADGJQ-UHFFFAOYSA-N
XLogP4.91
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol (CID 123484702) is 2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol is CC1=Cc2c(c(O)n(Cc3ccc(Cn4c(O)c5c(c4O)CCC(C)=C5)cc3)c2O)CC1.
What is the InChIKey of 2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol?
The InChIKey is XXJXISVMQADGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-15-3-9-19-21(11-15)25(31)27(23(19)29)13-17-5-7-18(8-6-17)14-28-24(30)20-10-4-16(2)12-22(20)26(28)32/h5-8,11-12,29-32H,3-4,9-10,13-14H2,1-2H3.
What are the key properties of 2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol?
2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol has a molecular weight of 432.52 g/mol, XLogP of 4.91, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1,3-dihydroxy-6-methyl-4,5-dihydroisoindol-2-yl)methyl]phenyl]methyl]-6-methyl-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 123484702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).