4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine

C146H164N16O16S2 — CID 158235594

About 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine

4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine (PubChem CID 158235594) has the molecular formula C146H164N16O16S2 and a molecular weight of 2463.15 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine
• PubChem CID: 158235594
• Molecular Formula: C146H164N16O16S2
• Molecular Weight: 2463.15 g/mol
• Exact Mass: 2461.20
• IUPAC Name: 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine
• SMILES: CN1CCN(c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)CC1.CN1CCN(c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)CC1.CS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.CS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1.Cc1cc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)ccc1-c1ccncc1.Cc1cc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)ccc1-c1ccncc1
• InChI: InChI=1S/2C25H26N2O2.2C24H25N3O4S.2C24H31N3O2/c2*1-18-15-19(4-6-22(18)20-8-10-26-11-9-20)17-27-12-2-3-23(27)21-5-7-24-25(16-21)29-14-13-28-24;2*1-32(28,29)20-14-25-24(26-15-20)18-6-4-17(5-7-18)16-27-10-2-3-21(27)19-8-9-22-23(13-19)31-12-11-30-22;2*1-25-11-13-26(14-12-25)21-7-4-19(5-8-21)18-27-10-2-3-22(27)20-6-9-23-24(17-20)29-16-15-28-23/h2*4-11,15-16,23H,2-3,12-14,17H2,1H3;2*4-9,13-15,21H,2-3,10-12,16H2,1H3;2*4-9,17,22H,2-3,10-16,18H2,1H3/t2*23-;2*21-;2*22-/m101010/s1
• InChIKey: GEXOKIIXWAKTPT-PSVHFRIJSA-N
• XLogP: 24.73
• TPSA: 288.78 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2463.15
LogP ≤ 5	24.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine?

The IUPAC name of 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine (CID 158235594) is 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine.

What is the SMILES notation for 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine?

The canonical SMILES for 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine is CN1CCN(c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)CC1.CN1CCN(c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)CC1.CS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.CS(=O)(=O)c1cnc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)nc1.Cc1cc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)ccc1-c1ccncc1.Cc1cc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)ccc1-c1ccncc1.

What is the InChIKey of 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine?

The InChIKey is GEXOKIIXWAKTPT-PSVHFRIJSA-N. The full InChI is InChI=1S/2C25H26N2O2.2C24H25N3O4S.2C24H31N3O2/c2*1-18-15-19(4-6-22(18)20-8-10-26-11-9-20)17-27-12-2-3-23(27)21-5-7-24-25(16-21)29-14-13-28-24;2*1-32(28,29)20-14-25-24(26-15-20)18-6-4-17(5-7-18)16-27-10-2-3-21(27)19-8-9-22-23(13-19)31-12-11-30-22;2*1-25-11-13-26(14-12-25)21-7-4-19(5-8-21)18-27-10-2-3-22(27)20-6-9-23-24(17-20)29-16-15-28-23/h2*4-11,15-16,23H,2-3,12-14,17H2,1H3;2*4-9,13-15,21H,2-3,10-12,16H2,1H3;2*4-9,17,22H,2-3,10-16,18H2,1H3/t2*23-;2*21-;2*22-/m101010/s1.

What are the key properties of 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine?

4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine has a molecular weight of 2463.15 g/mol, XLogP of 24.73, 26 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-4-methylpiperazine;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine is sourced from PubChem (CID 158235594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).