2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol

C21H26N2O — CID 155953139

IUPAC2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol
SMILESOc1ccc2c(c1)CN(Cc1cccc(CN3CCCCC3)c1)C2
InChIInChI=1S/C21H26N2O/c24-21-8-7-19-15-23(16-20(19)12-21)14-18-6-4-5-17(11-18)13-22-9-2-1-3-10-22/h4-8,11-12,24H,1-3,9-10,13-16H2
InChIKeyORKMCRDOVFXNEW-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.89
Rot. Bonds4

About 2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol

2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol (PubChem CID 155953139) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol.

Molecular Properties

Compound Name2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol
PubChem CID155953139
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol
SMILESOc1ccc2c(c1)CN(Cc1cccc(CN3CCCCC3)c1)C2
InChIInChI=1S/C21H26N2O/c24-21-8-7-19-15-23(16-20(19)12-21)14-18-6-4-5-17(11-18)13-22-9-2-1-3-10-22/h4-8,11-12,24H,1-3,9-10,13-16H2
InChIKeyORKMCRDOVFXNEW-UHFFFAOYSA-N
XLogP3.89
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol?
The IUPAC name of 2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol (CID 155953139) is 2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol.
What is the SMILES notation for 2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol?
The canonical SMILES for 2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol is Oc1ccc2c(c1)CN(Cc1cccc(CN3CCCCC3)c1)C2.
What is the InChIKey of 2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol?
The InChIKey is ORKMCRDOVFXNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c24-21-8-7-19-15-23(16-20(19)12-21)14-18-6-4-5-17(11-18)13-22-9-2-1-3-10-22/h4-8,11-12,24H,1-3,9-10,13-16H2.
What are the key properties of 2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol?
2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol has a molecular weight of 322.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol is sourced from PubChem (CID 155953139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).