6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile

C20H21N3O2 — CID 135114998

IUPAC6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile
SMILESCOc1ccc2c(c1)CCOC21CCN(c2cccc(C#N)n2)CC1
InChIInChI=1S/C20H21N3O2/c1-24-17-5-6-18-15(13-17)7-12-25-20(18)8-10-23(11-9-20)19-4-2-3-16(14-21)22-19/h2-6,13H,7-12H2,1H3
InChIKeyQCWUKNXHGANRED-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.03
Rot. Bonds2

About 6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile

6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile (PubChem CID 135114998) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile
PubChem CID135114998
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile
SMILESCOc1ccc2c(c1)CCOC21CCN(c2cccc(C#N)n2)CC1
InChIInChI=1S/C20H21N3O2/c1-24-17-5-6-18-15(13-17)7-12-25-20(18)8-10-23(11-9-20)19-4-2-3-16(14-21)22-19/h2-6,13H,7-12H2,1H3
InChIKeyQCWUKNXHGANRED-UHFFFAOYSA-N
XLogP3.03
TPSA58.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile?
The IUPAC name of 6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile (CID 135114998) is 6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile?
The canonical SMILES for 6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile is COc1ccc2c(c1)CCOC21CCN(c2cccc(C#N)n2)CC1.
What is the InChIKey of 6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile?
The InChIKey is QCWUKNXHGANRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-24-17-5-6-18-15(13-17)7-12-25-20(18)8-10-23(11-9-20)19-4-2-3-16(14-21)22-19/h2-6,13H,7-12H2,1H3.
What are the key properties of 6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile?
6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 135114998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).