1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde

C19H23NO — CID 121392596

IUPAC1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde
SMILESO=CN1Cc2ccccc2C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO/c21-12-20-11-16-3-1-2-4-17(16)18(20)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,12-15,18H,5-11H2
InChIKeyDTCSNIDEYPRZLF-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.92
Rot. Bonds2

About 1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde

1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde (PubChem CID 121392596) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde.

Molecular Properties

Compound Name1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde
PubChem CID121392596
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde
SMILESO=CN1Cc2ccccc2C1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO/c21-12-20-11-16-3-1-2-4-17(16)18(20)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,12-15,18H,5-11H2
InChIKeyDTCSNIDEYPRZLF-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-1,3-dihydroisoindole-2-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 1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde?
The IUPAC name of 1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde (CID 121392596) is 1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde.
What is the SMILES notation for 1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde?
The canonical SMILES for 1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde is O=CN1Cc2ccccc2C1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde?
The InChIKey is DTCSNIDEYPRZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c21-12-20-11-16-3-1-2-4-17(16)18(20)19-8-13-5-14(9-19)7-15(6-13)10-19/h1-4,12-15,18H,5-11H2.
What are the key properties of 1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde?
1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde has a molecular weight of 281.40 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-1,3-dihydroisoindole-2-carbaldehyde is sourced from PubChem (CID 121392596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).