2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde

C22H25NO2 — CID 10936584

IUPAC2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde
SMILESO=CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H25NO2/c24-15-10-20-16-19-8-4-5-9-21(19)22(25-20)11-13-23(14-12-22)17-18-6-2-1-3-7-18/h1-9,15,20H,10-14,16-17H2
InChIKeyDRGWDHFIRPBKTJ-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.71
Rot. Bonds4

About 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde

2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde (PubChem CID 10936584) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde
PubChem CID10936584
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde
SMILESO=CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H25NO2/c24-15-10-20-16-19-8-4-5-9-21(19)22(25-20)11-13-23(14-12-22)17-18-6-2-1-3-7-18/h1-9,15,20H,10-14,16-17H2
InChIKeyDRGWDHFIRPBKTJ-UHFFFAOYSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1'-Benzylspiro[isochroman-1,4'-piperidine]
CID 10266413
1'-Benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile
CID 10064484
ethyl 2-(1'-benzylspiro[1H-2-benzofuran-3,4'-piperidine]-1-yl)acetate
CID 10893870
1'-Benzyl-3-ethylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 10903339
2-(1'-Benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile
CID 10936501
2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylacetamide
CID 10937393
Ethyl 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetate
CID 11003384
2-(1'-Benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)ethanol
CID 11013162
Ethyl 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carboxylate
CID 11046757
(1'-Benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)methanol
CID 11110106
1''-Benzylspiro[isochroman-1,4''-piperidin]-3-one
CID 11748820
2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)-N-methylethanamine
CID 11824300

Frequently Asked Questions

What is the IUPAC name of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde?
The IUPAC name of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde (CID 10936584) is 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde.
What is the SMILES notation for 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde?
The canonical SMILES for 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde is O=CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde?
The InChIKey is DRGWDHFIRPBKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c24-15-10-20-16-19-8-4-5-9-21(19)22(25-20)11-13-23(14-12-22)17-18-6-2-1-3-7-18/h1-9,15,20H,10-14,16-17H2.
What are the key properties of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde?
2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde has a molecular weight of 335.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetaldehyde is sourced from PubChem (CID 10936584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).