5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline

C132H140N16O12 — CID 160696120

IUPAC5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline
SMILESCn1cc(-c2cccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)c2)cn1.Cn1cc(-c2cccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)c2)cn1.Cn1ncc2cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc21.Cn1ncc2cc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc21.c1cnc2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2c1.c1cnc2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2c1
InChIInChI=1S/2C23H25N3O2.2C22H22N2O2.2C21H23N3O2/c2*1-25-16-20(14-24-25)18-5-2-4-17(12-18)15-26-9-3-6-21(26)19-7-8-22-23(13-19)28-11-10-27-22;2*1-3-17-13-16(5-7-19(17)23-9-1)15-24-10-2-4-20(24)18-6-8-21-22(14-18)26-12-11-25-21;2*1-23-18-6-4-15(11-17(18)13-22-23)14-24-8-2-3-19(24)16-5-7-20-21(12-16)26-10-9-25-20/h2*2,4-5,7-8,12-14,16,21H,3,6,9-11,15H2,1H3;2*1,3,5-9,13-14,20H,2,4,10-12,15H2;2*4-7,11-13,19H,2-3,8-10,14H2,1H3/t2*21-;2*20-;2*19-/m101010/s1
InChIKeyRQADITZONWBWBK-IZAQZPIISA-N
MW2142.67 g/mol
LogP24.44
Rot. Bonds20

About 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline

5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline (PubChem CID 160696120) has the molecular formula C132H140N16O12 and a molecular weight of 2142.67 g/mol. Its IUPAC name is 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline
PubChem CID160696120
Molecular FormulaC132H140N16O12
Molecular Weight2142.67 g/mol
Exact Mass2141.08
IUPAC Name5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline
SMILESCn1cc(-c2cccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)c2)cn1.Cn1cc(-c2cccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)c2)cn1.Cn1ncc2cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc21.Cn1ncc2cc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc21.c1cnc2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2c1.c1cnc2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2c1
InChIInChI=1S/2C23H25N3O2.2C22H22N2O2.2C21H23N3O2/c2*1-25-16-20(14-24-25)18-5-2-4-17(12-18)15-26-9-3-6-21(26)19-7-8-22-23(13-19)28-11-10-27-22;2*1-3-17-13-16(5-7-19(17)23-9-1)15-24-10-2-4-20(24)18-6-8-21-22(14-18)26-12-11-25-21;2*1-23-18-6-4-15(11-17(18)13-22-23)14-24-8-2-3-19(24)16-5-7-20-21(12-16)26-10-9-25-20/h2*2,4-5,7-8,12-14,16,21H,3,6,9-11,15H2,1H3;2*1,3,5-9,13-14,20H,2,4,10-12,15H2;2*4-7,11-13,19H,2-3,8-10,14H2,1H3/t2*21-;2*20-;2*19-/m101010/s1
InChIKeyRQADITZONWBWBK-IZAQZPIISA-N
XLogP24.44
TPSA227.26 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms160
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002142.67
LogP ≤ 524.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline?
The IUPAC name of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline (CID 160696120) is 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline.
What is the SMILES notation for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline?
The canonical SMILES for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline is Cn1cc(-c2cccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)c2)cn1.Cn1cc(-c2cccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)c2)cn1.Cn1ncc2cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc21.Cn1ncc2cc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc21.c1cnc2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2c1.c1cnc2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2c1.
What is the InChIKey of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline?
The InChIKey is RQADITZONWBWBK-IZAQZPIISA-N. The full InChI is InChI=1S/2C23H25N3O2.2C22H22N2O2.2C21H23N3O2/c2*1-25-16-20(14-24-25)18-5-2-4-17(12-18)15-26-9-3-6-21(26)19-7-8-22-23(13-19)28-11-10-27-22;2*1-3-17-13-16(5-7-19(17)23-9-1)15-24-10-2-4-20(24)18-6-8-21-22(14-18)26-12-11-25-21;2*1-23-18-6-4-15(11-17(18)13-22-23)14-24-8-2-3-19(24)16-5-7-20-21(12-16)26-10-9-25-20/h2*2,4-5,7-8,12-14,16,21H,3,6,9-11,15H2,1H3;2*1,3,5-9,13-14,20H,2,4,10-12,15H2;2*4-7,11-13,19H,2-3,8-10,14H2,1H3/t2*21-;2*20-;2*19-/m101010/s1.
What are the key properties of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline?
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline has a molecular weight of 2142.67 g/mol, XLogP of 24.44, 20 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;5-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1-methylindazole;4-[3-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;4-[3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]quinoline is sourced from PubChem (CID 160696120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).