2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine

C24H23ClN2O2 — CID 146419415

IUPAC2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
SMILESClc1cc(-c2ccccn2)ccc1CN1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23ClN2O2/c25-20-14-17(21-4-1-2-10-26-21)6-7-19(20)16-27-11-3-5-22(27)18-8-9-23-24(15-18)29-13-12-28-23/h1-2,4,6-10,14-15,22H,3,5,11-13,16H2/t22-/m0/s1
InChIKeyZFJKQHROXBOOPK-QFIPXVFZSA-N
MW406.91 g/mol
LogP5.51
Rot. Bonds4

About 2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine

2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine (PubChem CID 146419415) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
PubChem CID146419415
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
SMILESClc1cc(-c2ccccn2)ccc1CN1CCC[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H23ClN2O2/c25-20-14-17(21-4-1-2-10-26-21)6-7-19(20)16-27-11-3-5-22(27)18-8-9-23-24(15-18)29-13-12-28-23/h1-2,4,6-10,14-15,22H,3,5,11-13,16H2/t22-/m0/s1
InChIKeyZFJKQHROXBOOPK-QFIPXVFZSA-N
XLogP5.51
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine
CID 146419423
2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-fluorophenyl]pyridine
CID 146419408
3-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine
CID 146419478
3-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridazine
CID 146419697
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 71898806
4-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole
CID 146419355
1-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazole
CID 146419273
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 39996995
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 43013095
2-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-pyrazol-1-ylpyridine
CID 146419629
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 41137505

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine?
The IUPAC name of 2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine (CID 146419415) is 2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine.
What is the SMILES notation for 2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine?
The canonical SMILES for 2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine is Clc1cc(-c2ccccn2)ccc1CN1CCC[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine?
The InChIKey is ZFJKQHROXBOOPK-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c25-20-14-17(21-4-1-2-10-26-21)6-7-19(20)16-27-11-3-5-22(27)18-8-9-23-24(15-18)29-13-12-28-23/h1-2,4,6-10,14-15,22H,3,5,11-13,16H2/t22-/m0/s1.
What are the key properties of 2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine?
2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine has a molecular weight of 406.91 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridine is sourced from PubChem (CID 146419415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).