3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline

C132H158N26O8 — CID 157189216

About 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline

3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline (PubChem CID 157189216) has the molecular formula C132H158N26O8 and a molecular weight of 2236.89 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline.

Molecular Properties

• Compound Name: 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline
• PubChem CID: 157189216
• Molecular Formula: C132H158N26O8
• Molecular Weight: 2236.89 g/mol
• Exact Mass: 2235.28
• IUPAC Name: 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline
• SMILES: Cn1cc(-c2ccc(CN3CCC[C@@H]3c3ccc4nccnc4c3)cc2)cn1.Cn1cc(-c2ccc(CN3CCC[C@H]3c3ccc4nccnc4c3)cc2)cn1.c1cc2c(cc1[C@@H]1CCCN1CC1CCN(c3cn[nH]c3)CC1)OCCO2.c1cc2c(cc1[C@H]1CCCN1CC1CCN(c3cn[nH]c3)CC1)OCCO2.c1cnnc(N2CCC(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c1.c1cnnc(N2CCC(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)c1
• InChI: InChI=1S/2C23H23N5.2C22H28N4O2.2C21H28N4O2/c2*1-27-16-20(14-26-27)18-6-4-17(5-7-18)15-28-12-2-3-23(28)19-8-9-21-22(13-19)25-11-10-24-21;2*1-4-22(24-23-9-1)25-11-7-17(8-12-25)16-26-10-2-3-19(26)18-5-6-20-21(15-18)28-14-13-27-20;2*1-2-19(17-3-4-20-21(12-17)27-11-10-26-20)25(7-1)15-16-5-8-24(9-6-16)18-13-22-23-14-18/h2*4-11,13-14,16,23H,2-3,12,15H2,1H3;2*1,4-6,9,15,17,19H,2-3,7-8,10-14,16H2;2*3-4,12-14,16,19H,1-2,5-11,15H2,(H,22,23)/t2*23-;4*19-/m101010/s1
• InChIKey: APMNDJMRZMLCLS-HYZKITDASA-N
• XLogP: 21.81
• TPSA: 302.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2236.89
LogP ≤ 5	21.81
H-Bond Donors ≤ 5	2
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]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline?

The IUPAC name of 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline (CID 157189216) is 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline.

What is the SMILES notation for 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline?

The canonical SMILES for 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline is Cn1cc(-c2ccc(CN3CCC[C@@H]3c3ccc4nccnc4c3)cc2)cn1.Cn1cc(-c2ccc(CN3CCC[C@H]3c3ccc4nccnc4c3)cc2)cn1.c1cc2c(cc1[C@@H]1CCCN1CC1CCN(c3cn[nH]c3)CC1)OCCO2.c1cc2c(cc1[C@H]1CCCN1CC1CCN(c3cn[nH]c3)CC1)OCCO2.c1cnnc(N2CCC(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)CC2)c1.c1cnnc(N2CCC(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)CC2)c1.

What is the InChIKey of 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline?

The InChIKey is APMNDJMRZMLCLS-HYZKITDASA-N. The full InChI is InChI=1S/2C23H23N5.2C22H28N4O2.2C21H28N4O2/c2*1-27-16-20(14-26-27)18-6-4-17(5-7-18)15-28-12-2-3-23(28)19-8-9-21-22(13-19)25-11-10-24-21;2*1-4-22(24-23-9-1)25-11-7-17(8-12-25)16-26-10-2-3-19(26)18-5-6-20-21(15-18)28-14-13-27-20;2*1-2-19(17-3-4-20-21(12-17)27-11-10-26-20)25(7-1)15-16-5-8-24(9-6-16)18-13-22-23-14-18/h2*4-11,13-14,16,23H,2-3,12,15H2,1H3;2*1,4-6,9,15,17,19H,2-3,7-8,10-14,16H2;2*3-4,12-14,16,19H,1-2,5-11,15H2,(H,22,23)/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]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline?

3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline has a molecular weight of 2236.89 g/mol, XLogP of 21.81, 24 rotatable bonds, 2 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]piperidin-1-yl]pyridazine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyridazine;4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-(1H-pyrazol-4-yl)piperidine;6-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline is sourced from PubChem (CID 157189216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).