2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile

C21H23N3O — CID 118705985

IUPAC2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile
SMILESN#CCC1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C21H23N3O/c22-10-6-19-14-18-7-11-23-15-20(18)21(25-19)8-12-24(13-9-21)16-17-4-2-1-3-5-17/h1-5,7,11,15,19H,6,8-9,12-14,16H2
InChIKeyWIKRMTRVQIDFRZ-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.43
Rot. Bonds3

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

2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile (PubChem CID 118705985) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile
PubChem CID118705985
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile
SMILESN#CCC1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1
InChIInChI=1S/C21H23N3O/c22-10-6-19-14-18-7-11-23-15-20(18)21(25-19)8-12-24(13-9-21)16-17-4-2-1-3-5-17/h1-5,7,11,15,19H,6,8-9,12-14,16H2
InChIKeyWIKRMTRVQIDFRZ-UHFFFAOYSA-N
XLogP3.43
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile 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'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile?
The IUPAC name of 2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile (CID 118705985) is 2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile.
What is the SMILES notation for 2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile?
The canonical SMILES for 2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile is N#CCC1Cc2ccncc2C2(CCN(Cc3ccccc3)CC2)O1.
What is the InChIKey of 2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile?
The InChIKey is WIKRMTRVQIDFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c22-10-6-19-14-18-7-11-23-15-20(18)21(25-19)8-12-24(13-9-21)16-17-4-2-1-3-5-17/h1-5,7,11,15,19H,6,8-9,12-14,16H2.
What are the key properties of 2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile?
2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile has a molecular weight of 333.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1'-benzylspiro[3,4-dihydropyrano[3,4-c]pyridine-1,4'-piperidine]-3-yl)acetonitrile is sourced from PubChem (CID 118705985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).