2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol

C22H28N2O2 — CID 57052696

IUPAC2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CCN(CCc3ccccc3)CC1)CC=CC2
InChIInChI=1S/C22H28N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)16-18-11-14-23(15-12-18)13-10-17-6-2-1-3-7-17/h1-7,18,25-26H,8-16H2
InChIKeyAIJWJJAZZPLQSZ-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.51
Rot. Bonds5

About 2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol

2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 57052696) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID57052696
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CC1CCN(CCc3ccccc3)CC1)CC=CC2
InChIInChI=1S/C22H28N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)16-18-11-14-23(15-12-18)13-10-17-6-2-1-3-7-17/h1-7,18,25-26H,8-16H2
InChIKeyAIJWJJAZZPLQSZ-UHFFFAOYSA-N
XLogP3.51
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol (CID 57052696) is 2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1CC1CCN(CCc3ccccc3)CC1)CC=CC2.
What is the InChIKey of 2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is AIJWJJAZZPLQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-21-19-8-4-5-9-20(19)22(26)24(21)16-18-11-14-23(15-12-18)13-10-17-6-2-1-3-7-17/h1-7,18,25-26H,8-16H2.
What are the key properties of 2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol?
2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 352.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 57052696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).