2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C26H28N2O2 — CID 174456438

IUPAC2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1CC1CCN(C(c2ccccc2)c2ccco2)CC1
InChIInChI=1S/C26H28N2O2/c29-19-24-23-10-5-4-9-22(23)18-28(24)17-20-12-14-27(15-13-20)26(25-11-6-16-30-25)21-7-2-1-3-8-21/h1-11,16,19-20,24,26H,12-15,17-18H2
InChIKeyZIQXLFKAERAMMV-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.84
Rot. Bonds6

About 2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174456438) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174456438
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1CC1CCN(C(c2ccccc2)c2ccco2)CC1
InChIInChI=1S/C26H28N2O2/c29-19-24-23-10-5-4-9-22(23)18-28(24)17-20-12-14-27(15-13-20)26(25-11-6-16-30-25)21-7-2-1-3-8-21/h1-11,16,19-20,24,26H,12-15,17-18H2
InChIKeyZIQXLFKAERAMMV-UHFFFAOYSA-N
XLogP4.84
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174456438) is 2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2ccccc2CN1CC1CCN(C(c2ccccc2)c2ccco2)CC1.
What is the InChIKey of 2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is ZIQXLFKAERAMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c29-19-24-23-10-5-4-9-22(23)18-28(24)17-20-12-14-27(15-13-20)26(25-11-6-16-30-25)21-7-2-1-3-8-21/h1-11,16,19-20,24,26H,12-15,17-18H2.
What are the key properties of 2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 400.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[furan-2-yl(phenyl)methyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174456438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).