1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile

C21H22N2O — CID 10064484

IUPAC1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile
SMILESN#CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C21H22N2O/c22-15-19-14-18-8-4-5-9-20(18)21(24-19)10-12-23(13-11-21)16-17-6-2-1-3-7-17/h1-9,19H,10-14,16H2
InChIKeyKQVOKKPXXIWBKQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.64
Rot. Bonds2

About 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile

1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile (PubChem CID 10064484) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile.

Molecular Properties

Compound Name1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile
PubChem CID10064484
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile
SMILESN#CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C21H22N2O/c22-15-19-14-18-8-4-5-9-20(18)21(24-19)10-12-23(13-11-21)16-17-6-2-1-3-7-17/h1-9,19H,10-14,16H2
InChIKeyKQVOKKPXXIWBKQ-UHFFFAOYSA-N
XLogP3.64
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile?
The IUPAC name of 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile (CID 10064484) is 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile.
What is the SMILES notation for 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile?
The canonical SMILES for 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile is N#CC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile?
The InChIKey is KQVOKKPXXIWBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c22-15-19-14-18-8-4-5-9-20(18)21(24-19)10-12-23(13-11-21)16-17-6-2-1-3-7-17/h1-9,19H,10-14,16H2.
What are the key properties of 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile?
1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile has a molecular weight of 318.42 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzylspiro[3,4-dihydroisochromene-1,4'-piperidine]-3-carbonitrile is sourced from PubChem (CID 10064484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).