2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one

C24H26N2O3 — CID 123207104

IUPAC2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2CC=CCC2CN1Cc1cccc(Cn2c(O)c3c(c2O)CC=CC3)c1
InChIInChI=1S/C24H26N2O3/c27-22-19-9-2-1-8-18(19)15-25(22)13-16-6-5-7-17(12-16)14-26-23(28)20-10-3-4-11-21(20)24(26)29/h1-7,12,18-19,28-29H,8-11,13-15H2
InChIKeySAJVOYHLJJFTEO-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.53
Rot. Bonds4

About 2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one

2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 123207104) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID123207104
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2CC=CCC2CN1Cc1cccc(Cn2c(O)c3c(c2O)CC=CC3)c1
InChIInChI=1S/C24H26N2O3/c27-22-19-9-2-1-8-18(19)15-25(22)13-16-6-5-7-17(12-16)14-26-23(28)20-10-3-4-11-21(20)24(26)29/h1-7,12,18-19,28-29H,8-11,13-15H2
InChIKeySAJVOYHLJJFTEO-UHFFFAOYSA-N
XLogP3.53
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Benzyl-4,7-dihydroisoindole-1,3-diol
CID 54163595
2-(2-Phenylethyl)-4,5-dihydroisoindole-1,3-diol
CID 54244494
2-(2-Phenylethyl)-4,7-dihydroisoindole-1,3-diol
CID 54432012
2-[[1-(2-Phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol
CID 57052696
1-(2-Benzyl-4,6-dihydroxy-1,3-dihydropyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 90890732
1-[1-(4-Tert-butyl-2,5-dihydroxy-1-phenylpyrrol-3-yl)-3,3-dimethylbutyl]pyrrolidin-2-one
CID 90930885
1-[[3-[(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl)methyl]phenyl]methyl]-3,4-dimethylpyrrole-2,5-diol
CID 91207645
2-[3-[4-(3-Phenylprop-2-enyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91300480
1-[[3-[[2,5-dihydroxy-3-[(E)-oct-1-enyl]pyrrol-1-yl]methyl]phenyl]methyl]pyrrole-2,5-dione
CID 123179547
2-[[3-[[1,3-Dihydroxy-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindol-2-yl]methyl]phenyl]methyl]-5-(2,6,7,7-tetramethyloct-5-en-2-yl)-4,7-dihydroisoindole-1,3-diol
CID 123310564
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
3-[1-[2,5-Dihydroxy-4-(3-methylpentan-3-yl)-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrrol-3-yl]-2-phenylpropan-2-yl]-4-(3-ethyl-2,3-dimethyl-2-phenylpentyl)-1,3-dimethylpyrrolidine-2,5-dione
CID 123549277

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one (CID 123207104) is 2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one is O=C1C2CC=CCC2CN1Cc1cccc(Cn2c(O)c3c(c2O)CC=CC3)c1.
What is the InChIKey of 2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is SAJVOYHLJJFTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-22-19-9-2-1-8-18(19)15-25(22)13-16-6-5-7-17(12-16)14-26-23(28)20-10-3-4-11-21(20)24(26)29/h1-7,12,18-19,28-29H,8-11,13-15H2.
What are the key properties of 2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 390.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 123207104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).