3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole

C150H166N14O14 — CID 159154163

IUPAC3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole
SMILESCc1cc(-c2cccnc2C)ccc1CN1CCC[C@@H]1c1ccc2c(c1)OCCO2.Cc1cc(-c2cccnc2C)ccc1CN1CCC[C@H]1c1ccc2c(c1)OCCO2.Cc1nn(C)c(C)c1-c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.Cc1nn(C)c(C)c1-c1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1.Cc1noc(C)c1-c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.Cc1noc(C)c1-c1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/2C26H28N2O2.2C25H29N3O2.2C24H26N2O3/c2*1-18-15-20(23-5-3-11-27-19(23)2)7-8-22(18)17-28-12-4-6-24(28)21-9-10-25-26(16-21)30-14-13-29-25;2*1-17-25(18(2)27(3)26-17)20-8-6-19(7-9-20)16-28-12-4-5-22(28)21-10-11-23-24(15-21)30-14-13-29-23;2*1-16-24(17(2)29-25-16)19-7-5-18(6-8-19)15-26-11-3-4-21(26)20-9-10-22-23(14-20)28-13-12-27-22/h2*3,5,7-11,15-16,24H,4,6,12-14,17H2,1-2H3;2*6-11,15,22H,4-5,12-14,16H2,1-3H3;2*5-10,14,21H,3-4,11-13,15H2,1-2H3/t2*24-;2*22-;2*21-/m101010/s1
InChIKeyKJRHHKRAFLMWPI-ZEEAOISLSA-N
MW2389.06 g/mol
LogP30.71
Rot. Bonds24

About 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole

3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole (PubChem CID 159154163) has the molecular formula C150H166N14O14 and a molecular weight of 2389.06 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole
PubChem CID159154163
Molecular FormulaC150H166N14O14
Molecular Weight2389.06 g/mol
Exact Mass2387.27
IUPAC Name3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole
SMILESCc1cc(-c2cccnc2C)ccc1CN1CCC[C@@H]1c1ccc2c(c1)OCCO2.Cc1cc(-c2cccnc2C)ccc1CN1CCC[C@H]1c1ccc2c(c1)OCCO2.Cc1nn(C)c(C)c1-c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.Cc1nn(C)c(C)c1-c1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1.Cc1noc(C)c1-c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.Cc1noc(C)c1-c1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/2C26H28N2O2.2C25H29N3O2.2C24H26N2O3/c2*1-18-15-20(23-5-3-11-27-19(23)2)7-8-22(18)17-28-12-4-6-24(28)21-9-10-25-26(16-21)30-14-13-29-25;2*1-17-25(18(2)27(3)26-17)20-8-6-19(7-9-20)16-28-12-4-5-22(28)21-10-11-23-24(15-21)30-14-13-29-23;2*1-16-24(17(2)29-25-16)19-7-5-18(6-8-19)15-26-11-3-4-21(26)20-9-10-22-23(14-20)28-13-12-27-22/h2*3,5,7-11,15-16,24H,4,6,12-14,17H2,1-2H3;2*6-11,15,22H,4-5,12-14,16H2,1-3H3;2*5-10,14,21H,3-4,11-13,15H2,1-2H3/t2*24-;2*22-;2*21-/m101010/s1
InChIKeyKJRHHKRAFLMWPI-ZEEAOISLSA-N
XLogP30.71
TPSA243.68 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002389.06
LogP ≤ 530.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole with MolForge

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Related Compounds

1-[(2,4-Difluorophenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[4,5-b]pyridine;1-[(3,4-dimethoxyphenyl)methyl]-6-(1-methylpyrazol-4-yl)pyrazolo[4,5-b]pyridine;3,5-dimethyl-4-[[6-(1-methylpyrazol-4-yl)pyrazolo[4,5-b]pyridin-1-yl]methyl]-1,2-oxazole;1-[4-[[6-(1-methylpyrazol-4-yl)pyrazolo[4,5-b]pyridin-1-yl]methyl]phenyl]ethanone;6-(1-methylpyrazol-4-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-b]pyridine;6-(1-methylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[4,5-b]pyridine
CID 158412087
1-[5-(Cyclohexylamino)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-(3-cyclohexyloxyphenyl)-2-[6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-(4-cyclohexyloxyphenyl)-2-[6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-2-[6-(1-propan-2-ylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 157534842
CID 157587426
CID 157587426
CID 158341240
CID 158341240
2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-6-methoxypyridine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-6-methoxypyridine;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1-methylpyrazole;7-[(2R)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoline;7-[(2S)-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolidin-2-yl]quinoline
CID 158551399
2-(2,6-Dimethylphenyl)-1-[4-(1-methylpyrazol-4-yl)-2-phenylmethoxyphenyl]ethanone;1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-(4-methoxyphenyl)ethanone;1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-phenylethanone;1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-3-phenylpropan-1-one;1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-pyridin-3-ylethanone;1-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-2-pyridin-4-ylethanone
CID 159234906
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;3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-methylphenyl]-2-methylpyridine;5-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one;5-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3H-1,3,4-oxadiazol-2-one
CID 160239590
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
5-(1,4-benzodioxin-6-ylmethyl)-N-benzyl-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-benzyl-1-methyl-5-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;5-benzyl-1-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;5-(2,3-dihydro-1-benzofuran-7-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 161437861
CID 161719957
CID 161719957
1-(3-Cyclohexyloxyphenyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-(4-cyclohexyloxyphenyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[3-(4-methylpiperazin-1-yl)phenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[4-(1-methylpiperidin-4-yl)oxyphenyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(3-piperidin-1-ylphenyl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
CID 161855086
[3-(4-Tert-butylphenyl)-1,2-oxazol-5-yl]methyl pyridine-3-carboxylate;[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl pyridine-3-carboxylate;[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl pyridine-3-carboxylate;[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl pyridine-3-carboxylate;(3-phenyl-1,2-oxazol-5-yl)methyl pyridine-3-carboxylate;[3-(2,4,6-trimethylphenyl)-1,2-oxazol-5-yl]methyl pyridine-3-carboxylate
CID 161891884

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]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole?
The IUPAC name of 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole (CID 159154163) is 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole.
What is the SMILES notation for 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole?
The canonical SMILES for 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole is Cc1cc(-c2cccnc2C)ccc1CN1CCC[C@@H]1c1ccc2c(c1)OCCO2.Cc1cc(-c2cccnc2C)ccc1CN1CCC[C@H]1c1ccc2c(c1)OCCO2.Cc1nn(C)c(C)c1-c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.Cc1nn(C)c(C)c1-c1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1.Cc1noc(C)c1-c1ccc(CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.Cc1noc(C)c1-c1ccc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole?
The InChIKey is KJRHHKRAFLMWPI-ZEEAOISLSA-N. The full InChI is InChI=1S/2C26H28N2O2.2C25H29N3O2.2C24H26N2O3/c2*1-18-15-20(23-5-3-11-27-19(23)2)7-8-22(18)17-28-12-4-6-24(28)21-9-10-25-26(16-21)30-14-13-29-25;2*1-17-25(18(2)27(3)26-17)20-8-6-19(7-9-20)16-28-12-4-5-22(28)21-10-11-23-24(15-21)30-14-13-29-23;2*1-16-24(17(2)29-25-16)19-7-5-18(6-8-19)15-26-11-3-4-21(26)20-9-10-22-23(14-20)28-13-12-27-22/h2*3,5,7-11,15-16,24H,4,6,12-14,17H2,1-2H3;2*6-11,15,22H,4-5,12-14,16H2,1-3H3;2*5-10,14,21H,3-4,11-13,15H2,1-2H3/t2*24-;2*22-;2*21-/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]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole?
3-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole has a molecular weight of 2389.06 g/mol, XLogP of 30.71, 24 rotatable bonds, 0 hydrogen bond donors, and 28 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]-2-methylpyridine;3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-3,5-dimethyl-1,2-oxazole;4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole;4-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-1,3,5-trimethylpyrazole is sourced from PubChem (CID 159154163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).