2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine

C25H26N2O3S — CID 146419523

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine
SMILESCS(=O)c1ccc(-c2ccc(CN3CCCC3c3ccc4c(c3)OCCO4)nc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-31(28)22-9-5-18(6-10-22)20-4-8-21(26-16-20)17-27-12-2-3-23(27)19-7-11-24-25(15-19)30-14-13-29-24/h4-11,15-16,23H,2-3,12-14,17H2,1H3
InChIKeyNPMVIPJXZGBRHB-UHFFFAOYSA-N
MW434.56 g/mol
LogP4.59
Rot. Bonds5

About 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine (PubChem CID 146419523) has the molecular formula C25H26N2O3S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine
PubChem CID146419523
Molecular FormulaC25H26N2O3S
Molecular Weight434.56 g/mol
Exact Mass434.17
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine
SMILESCS(=O)c1ccc(-c2ccc(CN3CCCC3c3ccc4c(c3)OCCO4)nc2)cc1
InChIInChI=1S/C25H26N2O3S/c1-31(28)22-9-5-18(6-10-22)20-4-8-21(26-16-20)17-27-12-2-3-23(27)19-7-11-24-25(15-19)30-14-13-29-24/h4-11,15-16,23H,2-3,12-14,17H2,1H3
InChIKeyNPMVIPJXZGBRHB-UHFFFAOYSA-N
XLogP4.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-pyrazol-1-ylpyridine
CID 146419629
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 43013095
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
CID 160697359
3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine
CID 146419555
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 41137505
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 47521726
N-[5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146419708
4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole
CID 146419355
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 39996995
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 71898806

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine (CID 146419523) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine is CS(=O)c1ccc(-c2ccc(CN3CCCC3c3ccc4c(c3)OCCO4)nc2)cc1.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine?
The InChIKey is NPMVIPJXZGBRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3S/c1-31(28)22-9-5-18(6-10-22)20-4-8-21(26-16-20)17-27-12-2-3-23(27)19-7-11-24-25(15-19)30-14-13-29-24/h4-11,15-16,23H,2-3,12-14,17H2,1H3.
What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine?
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine has a molecular weight of 434.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine is sourced from PubChem (CID 146419523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).