4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline

C142H148N20O8 — CID 157070001

About 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline

4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline (PubChem CID 157070001) has the molecular formula C142H148N20O8 and a molecular weight of 2262.88 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline.

Molecular Properties

• Compound Name: 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline
• PubChem CID: 157070001
• Molecular Formula: C142H148N20O8
• Molecular Weight: 2262.88 g/mol
• Exact Mass: 2261.18
• IUPAC Name: 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline
• SMILES: Cc1cc(-c2cccnc2C)ccc1CN1CCC[C@@H]1c1ccc2nccnc2c1.Cc1cc(-c2cccnc2C)ccc1CN1CCC[C@H]1c1ccc2nccnc2c1.Cc1cc(-c2cnn(C)c2)ccc1CN1CCC[C@@H]1c1ccc2c(c1)OCO2.Cc1cc(-c2cnn(C)c2)ccc1CN1CCC[C@H]1c1ccc2c(c1)OCO2.Cn1cc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCO4)cc2)cn1.Cn1cc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCO4)cc2)cn1
• InChI: InChI=1S/2C26H26N4.2C23H25N3O2.2C22H23N3O2/c2*1-18-15-20(23-5-3-11-27-19(23)2)7-8-22(18)17-30-14-4-6-26(30)21-9-10-24-25(16-21)29-13-12-28-24;2*1-16-10-17(20-12-24-25(2)13-20)5-6-19(16)14-26-9-3-4-21(26)18-7-8-22-23(11-18)28-15-27-22;2*1-24-14-19(12-23-24)17-6-4-16(5-7-17)13-25-10-2-3-20(25)18-8-9-21-22(11-18)27-15-26-21/h2*3,5,7-13,15-16,26H,4,6,14,17H2,1-2H3;2*5-8,10-13,21H,3-4,9,14-15H2,1-2H3;2*4-9,11-12,14,20H,2-3,10,13,15H2,1H3/t2*26-;2*21-;2*20-/m101010/s1
• InChIKey: ACHVZLVFACDCAP-ZWWZTBCWSA-N
• XLogP: 28.52
• TPSA: 241.90 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2262.88
LogP ≤ 5	28.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline?

The IUPAC name of 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline (CID 157070001) is 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline.

What is the SMILES notation for 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline?

The canonical SMILES for 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline is Cc1cc(-c2cccnc2C)ccc1CN1CCC[C@@H]1c1ccc2nccnc2c1.Cc1cc(-c2cccnc2C)ccc1CN1CCC[C@H]1c1ccc2nccnc2c1.Cc1cc(-c2cnn(C)c2)ccc1CN1CCC[C@@H]1c1ccc2c(c1)OCO2.Cc1cc(-c2cnn(C)c2)ccc1CN1CCC[C@H]1c1ccc2c(c1)OCO2.Cn1cc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCO4)cc2)cn1.Cn1cc(-c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCO4)cc2)cn1.

What is the InChIKey of 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline?

The InChIKey is ACHVZLVFACDCAP-ZWWZTBCWSA-N. The full InChI is InChI=1S/2C26H26N4.2C23H25N3O2.2C22H23N3O2/c2*1-18-15-20(23-5-3-11-27-19(23)2)7-8-22(18)17-30-14-4-6-26(30)21-9-10-24-25(16-21)29-13-12-28-24;2*1-16-10-17(20-12-24-25(2)13-20)5-6-19(16)14-26-9-3-4-21(26)18-7-8-22-23(11-18)28-15-27-22;2*1-24-14-19(12-23-24)17-6-4-16(5-7-17)13-25-10-2-3-20(25)18-8-9-21-22(11-18)27-15-26-21/h2*3,5,7-13,15-16,26H,4,6,14,17H2,1-2H3;2*5-8,10-13,21H,3-4,9,14-15H2,1-2H3;2*4-9,11-12,14,20H,2-3,10,13,15H2,1H3/t2*26-;2*21-;2*20-/m101010/s1.

What are the key properties of 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline?

4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline has a molecular weight of 2262.88 g/mol, XLogP of 28.52, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-methylpyrazole;4-[4-[[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[4-[[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[(2S)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline;6-[(2R)-1-[[2-methyl-4-(2-methyl-3-pyridinyl)phenyl]methyl]pyrrolidin-2-yl]quinoxaline is sourced from PubChem (CID 157070001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).