3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile

C22H19N3O — CID 170513298

IUPAC3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile
SMILESCOc1ccc(CN2Cc3ccccc3C2)cc1-c1cccnc1C#N
InChIInChI=1S/C22H19N3O/c1-26-22-9-8-16(11-20(22)19-7-4-10-24-21(19)12-23)13-25-14-17-5-2-3-6-18(17)15-25/h2-11H,13-15H2,1H3
InChIKeyOEJDMJOIQPOERT-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.14
Rot. Bonds4

About 3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile

3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile (PubChem CID 170513298) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile
PubChem CID170513298
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile
SMILESCOc1ccc(CN2Cc3ccccc3C2)cc1-c1cccnc1C#N
InChIInChI=1S/C22H19N3O/c1-26-22-9-8-16(11-20(22)19-7-4-10-24-21(19)12-23)13-25-14-17-5-2-3-6-18(17)15-25/h2-11H,13-15H2,1H3
InChIKeyOEJDMJOIQPOERT-UHFFFAOYSA-N
XLogP4.14
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile (CID 170513298) is 3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile is COc1ccc(CN2Cc3ccccc3C2)cc1-c1cccnc1C#N.
What is the InChIKey of 3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile?
The InChIKey is OEJDMJOIQPOERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-26-22-9-8-16(11-20(22)19-7-4-10-24-21(19)12-23)13-25-14-17-5-2-3-6-18(17)15-25/h2-11H,13-15H2,1H3.
What are the key properties of 3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile?
3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile has a molecular weight of 341.41 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-dihydroisoindol-2-ylmethyl)-2-methoxyphenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 170513298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).