6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

C160H182N16O19S — CID 160628123

IUPAC6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC(=O)N1CCc2cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc2C1.CC(=O)N1CCc2cc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc2C1.O=C1NCCc2cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc21.O=C1NCCc2cc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc21.[H]N=[S@@](C)(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.c1cc2c(cc1CN1CCC[C@@H]1c1ccc3c(c1)OCCO3)CCNC2.c1cc2c(cc1CN1CCC[C@H]1c1ccc3c(c1)OCCO3)CCNC2
InChIInChI=1S/C24H26N4O3S.2C24H28N2O3.2C22H24N2O3.2C22H26N2O2/c1-32(25,29)20-14-26-24(27-15-20)18-6-4-17(5-7-18)16-28-10-2-3-21(28)19-8-9-22-23(13-19)31-12-11-30-22;2*1-17(27)25-10-8-19-13-18(4-5-21(19)16-25)15-26-9-2-3-22(26)20-6-7-23-24(14-20)29-12-11-28-23;2*25-22-18-5-3-15(12-16(18)7-8-23-22)14-24-9-1-2-19(24)17-4-6-20-21(13-17)27-11-10-26-20;2*1-2-20(18-5-6-21-22(13-18)26-11-10-25-21)24(9-1)15-16-3-4-19-14-23-8-7-17(19)12-16/h4-9,13-15,21,25H,2-3,10-12,16H2,1H3;2*4-7,13-14,22H,2-3,8-12,15-16H2,1H3;2*3-6,12-13,19H,1-2,7-11,14H2,(H,23,25);2*3-6,12-13,20,23H,1-2,7-11,14-15H2/t21-,32+;2*22-;2*19-;2*20-/m1101010/s1
InChIKeyRHOMVXITTOJJOE-AXGAGFPRSA-N
MW2665.38 g/mol
LogP24.73
Rot. Bonds23

About 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 160628123) has the molecular formula C160H182N16O19S and a molecular weight of 2665.38 g/mol. Its IUPAC name is 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID160628123
Molecular FormulaC160H182N16O19S
Molecular Weight2665.38 g/mol
Exact Mass2663.35
IUPAC Name6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC(=O)N1CCc2cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc2C1.CC(=O)N1CCc2cc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc2C1.O=C1NCCc2cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc21.O=C1NCCc2cc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc21.[H]N=[S@@](C)(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.c1cc2c(cc1CN1CCC[C@@H]1c1ccc3c(c1)OCCO3)CCNC2.c1cc2c(cc1CN1CCC[C@H]1c1ccc3c(c1)OCCO3)CCNC2
InChIInChI=1S/C24H26N4O3S.2C24H28N2O3.2C22H24N2O3.2C22H26N2O2/c1-32(25,29)20-14-26-24(27-15-20)18-6-4-17(5-7-18)16-28-10-2-3-21(28)19-8-9-22-23(13-19)31-12-11-30-22;2*1-17(27)25-10-8-19-13-18(4-5-21(19)16-25)15-26-9-2-3-22(26)20-6-7-23-24(14-20)29-12-11-28-23;2*25-22-18-5-3-15(12-16(18)7-8-23-22)14-24-9-1-2-19(24)17-4-6-20-21(13-17)27-11-10-26-20;2*1-2-20(18-5-6-21-22(13-18)26-11-10-25-21)24(9-1)15-16-3-4-19-14-23-8-7-17(19)12-16/h4-9,13-15,21,25H,2-3,10-12,16H2,1H3;2*4-7,13-14,22H,2-3,8-12,15-16H2,1H3;2*3-6,12-13,19H,1-2,7-11,14H2,(H,23,25);2*3-6,12-13,20,23H,1-2,7-11,14-15H2/t21-,32+;2*22-;2*19-;2*20-/m1101010/s1
InChIKeyRHOMVXITTOJJOE-AXGAGFPRSA-N
XLogP24.73
TPSA341.48 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms196
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002665.38
LogP ≤ 524.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Analyze 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-lambda6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-lambda6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-lambda6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]-imino-methyl-oxo-lambda6-sulfane;1-[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]piperidin-1-yl]pyrimidin-5-yl]propan-1-one
CID 160042436
2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyrimidine;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-lambda6-sulfane;[2-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-lambda6-sulfane;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-lambda6-sulfane
CID 162022270

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (CID 160628123) is 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is CC(=O)N1CCc2cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc2C1.CC(=O)N1CCc2cc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc2C1.O=C1NCCc2cc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)ccc21.O=C1NCCc2cc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)ccc21.[H]N=[S@@](C)(=O)c1cnc(-c2ccc(CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)nc1.c1cc2c(cc1CN1CCC[C@@H]1c1ccc3c(c1)OCCO3)CCNC2.c1cc2c(cc1CN1CCC[C@H]1c1ccc3c(c1)OCCO3)CCNC2.
What is the InChIKey of 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RHOMVXITTOJJOE-AXGAGFPRSA-N. The full InChI is InChI=1S/C24H26N4O3S.2C24H28N2O3.2C22H24N2O3.2C22H26N2O2/c1-32(25,29)20-14-26-24(27-15-20)18-6-4-17(5-7-18)16-28-10-2-3-21(28)19-8-9-22-23(13-19)31-12-11-30-22;2*1-17(27)25-10-8-19-13-18(4-5-21(19)16-25)15-26-9-2-3-22(26)20-6-7-23-24(14-20)29-12-11-28-23;2*25-22-18-5-3-15(12-16(18)7-8-23-22)14-24-9-1-2-19(24)17-4-6-20-21(13-17)27-11-10-26-20;2*1-2-20(18-5-6-21-22(13-18)26-11-10-25-21)24(9-1)15-16-3-4-19-14-23-8-7-17(19)12-16/h4-9,13-15,21,25H,2-3,10-12,16H2,1H3;2*4-7,13-14,22H,2-3,8-12,15-16H2,1H3;2*3-6,12-13,19H,1-2,7-11,14H2,(H,23,25);2*3-6,12-13,20,23H,1-2,7-11,14-15H2/t21-,32+;2*22-;2*19-;2*20-/m1101010/s1.
What are the key properties of 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 2665.38 g/mol, XLogP of 24.73, 23 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-2H-isoquinolin-1-one;1-[6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-[6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]-imino-methyl-oxo-λ6-sulfane;6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline;6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 160628123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).