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

C22H24N2O — CID 10936501

IUPAC2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile
SMILESN#CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H24N2O/c23-13-10-20-16-19-8-4-5-9-21(19)22(25-20)11-14-24(15-12-22)17-18-6-2-1-3-7-18/h1-9,20H,10-12,14-17H2
InChIKeyLDLSIQAJNCKDBV-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.03
Rot. Bonds3

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

2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile (PubChem CID 10936501) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile
PubChem CID10936501
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile
SMILESN#CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C22H24N2O/c23-13-10-20-16-19-8-4-5-9-21(19)22(25-20)11-14-24(15-12-22)17-18-6-2-1-3-7-18/h1-9,20H,10-12,14-17H2
InChIKeyLDLSIQAJNCKDBV-UHFFFAOYSA-N
XLogP4.03
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile?
The IUPAC name of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile (CID 10936501) is 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile.
What is the SMILES notation for 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile?
The canonical SMILES for 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile is N#CCC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile?
The InChIKey is LDLSIQAJNCKDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c23-13-10-20-16-19-8-4-5-9-21(19)22(25-20)11-14-24(15-12-22)17-18-6-2-1-3-7-18/h1-9,20H,10-12,14-17H2.
What are the key properties of 2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile?
2-(1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-yl)acetonitrile has a molecular weight of 332.45 g/mol, XLogP of 4.03, 3 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)acetonitrile is sourced from PubChem (CID 10936501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).