2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C27H30N2O — CID 174456471

IUPAC2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1CC1CCN(CCc2ccc3ccccc3c2)CC1
InChIInChI=1S/C27H30N2O/c30-20-27-26-8-4-3-7-25(26)19-29(27)18-22-12-15-28(16-13-22)14-11-21-9-10-23-5-1-2-6-24(23)17-21/h1-10,17,20,22,27H,11-16,18-19H2
InChIKeyBOCKNQPATZQLRQ-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.85
Rot. Bonds6

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

2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174456471) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174456471
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2CN1CC1CCN(CCc2ccc3ccccc3c2)CC1
InChIInChI=1S/C27H30N2O/c30-20-27-26-8-4-3-7-25(26)19-29(27)18-22-12-15-28(16-13-22)14-11-21-9-10-23-5-1-2-6-24(23)17-21/h1-10,17,20,22,27H,11-16,18-19H2
InChIKeyBOCKNQPATZQLRQ-UHFFFAOYSA-N
XLogP4.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174456471) is 2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2ccccc2CN1CC1CCN(CCc2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is BOCKNQPATZQLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c30-20-27-26-8-4-3-7-25(26)19-29(27)18-22-12-15-28(16-13-22)14-11-21-9-10-23-5-1-2-6-24(23)17-21/h1-10,17,20,22,27H,11-16,18-19H2.
What are the key properties of 2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 398.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-naphthalen-2-ylethyl)piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174456471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).