3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine

C136H152N20O12 — CID 161154953

About 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine

3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine (PubChem CID 161154953) has the molecular formula C136H152N20O12 and a molecular weight of 2258.84 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine
• PubChem CID: 161154953
• Molecular Formula: C136H152N20O12
• Molecular Weight: 2258.84 g/mol
• Exact Mass: 2257.19
• IUPAC Name: 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine
• SMILES: Cc1cc(-c2cccnc2)ccc1CN1CCC[C@@H]1c1ccc2c(c1)OCCO2.Cc1cc(-c2cccnc2)ccc1CN1CCC[C@H]1c1ccc2c(c1)OCCO2.c1cnc(N2CCC(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)nc1.c1cnc(N2CCC(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)nc1.c1ncn(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)n1.c1ncn(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)n1
• InChI: InChI=1S/2C25H26N2O2.2C22H28N4O2.2C21H22N4O2/c2*1-18-14-19(21-4-2-10-26-16-21)6-7-22(18)17-27-11-3-5-23(27)20-8-9-24-25(15-20)29-13-12-28-24;2*1-3-19(18-4-5-20-21(15-18)28-14-13-27-20)26(10-1)16-17-6-11-25(12-7-17)22-23-8-2-9-24-22;2*1-2-19(17-5-8-20-21(12-17)27-11-10-26-20)24(9-1)13-16-3-6-18(7-4-16)25-15-22-14-23-25/h2*2,4,6-10,14-16,23H,3,5,11-13,17H2,1H3;2*2,4-5,8-9,15,17,19H,1,3,6-7,10-14,16H2;2*3-8,12,14-15,19H,1-2,9-11,13H2/t2*23-;4*19-/m101010/s1
• InChIKey: UPEFZWJSBQBAJR-HYZKITDASA-N
• XLogP: 23.68
• TPSA: 275.44 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2258.84
LogP ≤ 5	23.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine (CID 161154953) is 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine.

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

The canonical SMILES for 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine is Cc1cc(-c2cccnc2)ccc1CN1CCC[C@@H]1c1ccc2c(c1)OCCO2.Cc1cc(-c2cccnc2)ccc1CN1CCC[C@H]1c1ccc2c(c1)OCCO2.c1cnc(N2CCC(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)nc1.c1cnc(N2CCC(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)nc1.c1ncn(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)n1.c1ncn(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)n1.

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

The InChIKey is UPEFZWJSBQBAJR-HYZKITDASA-N. The full InChI is InChI=1S/2C25H26N2O2.2C22H28N4O2.2C21H22N4O2/c2*1-18-14-19(21-4-2-10-26-16-21)6-7-22(18)17-27-11-3-5-23(27)20-8-9-24-25(15-20)29-13-12-28-24;2*1-3-19(18-4-5-20-21(15-18)28-14-13-27-20)26(10-1)16-17-6-11-25(12-7-17)22-23-8-2-9-24-22;2*1-2-19(17-5-8-20-21(12-17)27-11-10-26-20)24(9-1)13-16-3-6-18(7-4-16)25-15-22-14-23-25/h2*2,4,6-10,14-16,23H,3,5,11-13,17H2,1H3;2*2,4-5,8-9,15,17,19H,1,3,6-7,10-14,16H2;2*3-8,12,14-15,19H,1-2,9-11,13H2/t2*23-;4*19-/m101010/s1.

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

3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine has a molecular weight of 2258.84 g/mol, XLogP of 23.68, 24 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]pyridine;1-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;1-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,2,4-triazole;2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 161154953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).