5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

C66H75Br2ClN10O14S4 — CID 157132454

IUPAC5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CN(S(=O)(=O)c3cccc4cncc(Br)c34)C[C@H]21.COc1cncc2cccc(S(=O)(=O)N3C[C@@H]4CCN(C(=O)OC(C)(C)C)[C@@H]4C3)c12.COc1cncc2cccc(S(=O)(=O)N3C[C@@H]4CCN[C@@H]4C3)c12.O=S(=O)(Cl)c1cccc2cncc(Br)c12
InChIInChI=1S/C21H27N3O5S.C20H24BrN3O4S.C16H19N3O3S.C9H5BrClNO2S/c1-21(2,3)29-20(25)24-9-8-15-12-23(13-16(15)24)30(26,27)18-7-5-6-14-10-22-11-17(28-4)19(14)18;1-20(2,3)28-19(25)24-8-7-14-11-23(12-16(14)24)29(26,27)17-6-4-5-13-9-22-10-15(21)18(13)17;1-22-14-8-17-7-11-3-2-4-15(16(11)14)23(20,21)19-9-12-5-6-18-13(12)10-19;10-7-5-12-4-6-2-1-3-8(9(6)7)15(11,13)14/h5-7,10-11,15-16H,8-9,12-13H2,1-4H3;4-6,9-10,14,16H,7-8,11-12H2,1-3H3;2-4,7-8,12-13,18H,5-6,9-10H2,1H3;1-5H/t15-,16+;14-,16+;12-,13+;/m000./s1
InChIKeyAJFPPZMJOVJKSK-ANHMUQQDSA-N
MW1555.91 g/mol
LogP10.65
Rot. Bonds9

About 5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate

5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (PubChem CID 157132454) has the molecular formula C66H75Br2ClN10O14S4 and a molecular weight of 1555.91 g/mol. Its IUPAC name is 5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Name5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
PubChem CID157132454
Molecular FormulaC66H75Br2ClN10O14S4
Molecular Weight1555.91 g/mol
Exact Mass1552.24
IUPAC Name5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2CN(S(=O)(=O)c3cccc4cncc(Br)c34)C[C@H]21.COc1cncc2cccc(S(=O)(=O)N3C[C@@H]4CCN(C(=O)OC(C)(C)C)[C@@H]4C3)c12.COc1cncc2cccc(S(=O)(=O)N3C[C@@H]4CCN[C@@H]4C3)c12.O=S(=O)(Cl)c1cccc2cncc(Br)c12
InChIInChI=1S/C21H27N3O5S.C20H24BrN3O4S.C16H19N3O3S.C9H5BrClNO2S/c1-21(2,3)29-20(25)24-9-8-15-12-23(13-16(15)24)30(26,27)18-7-5-6-14-10-22-11-17(28-4)19(14)18;1-20(2,3)28-19(25)24-8-7-14-11-23(12-16(14)24)29(26,27)17-6-4-5-13-9-22-10-15(21)18(13)17;1-22-14-8-17-7-11-3-2-4-15(16(11)14)23(20,21)19-9-12-5-6-18-13(12)10-19;10-7-5-12-4-6-2-1-3-8(9(6)7)15(11,13)14/h5-7,10-11,15-16H,8-9,12-13H2,1-4H3;4-6,9-10,14,16H,7-8,11-12H2,1-3H3;2-4,7-8,12-13,18H,5-6,9-10H2,1H3;1-5H/t15-,16+;14-,16+;12-,13+;/m000./s1
InChIKeyAJFPPZMJOVJKSK-ANHMUQQDSA-N
XLogP10.65
TPSA287.41 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.91
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126556208
tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126511219
tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118488208
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride
CID 159892217
tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118488194
6-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 118488007
5-[[(3aS,6aS)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]sulfonyl]-4-methoxyisoquinoline
CID 118488084
tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate
CID 118488359
tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67242852
tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
CID 126511190
1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-amine
CID 67242904
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The IUPAC name of 5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate (CID 157132454) is 5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate.
What is the SMILES notation for 5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The canonical SMILES for 5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2CN(S(=O)(=O)c3cccc4cncc(Br)c34)C[C@H]21.COc1cncc2cccc(S(=O)(=O)N3C[C@@H]4CCN(C(=O)OC(C)(C)C)[C@@H]4C3)c12.COc1cncc2cccc(S(=O)(=O)N3C[C@@H]4CCN[C@@H]4C3)c12.O=S(=O)(Cl)c1cccc2cncc(Br)c12.
What is the InChIKey of 5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
The InChIKey is AJFPPZMJOVJKSK-ANHMUQQDSA-N. The full InChI is InChI=1S/C21H27N3O5S.C20H24BrN3O4S.C16H19N3O3S.C9H5BrClNO2S/c1-21(2,3)29-20(25)24-9-8-15-12-23(13-16(15)24)30(26,27)18-7-5-6-14-10-22-11-17(28-4)19(14)18;1-20(2,3)28-19(25)24-8-7-14-11-23(12-16(14)24)29(26,27)17-6-4-5-13-9-22-10-15(21)18(13)17;1-22-14-8-17-7-11-3-2-4-15(16(11)14)23(20,21)19-9-12-5-6-18-13(12)10-19;10-7-5-12-4-6-2-1-3-8(9(6)7)15(11,13)14/h5-7,10-11,15-16H,8-9,12-13H2,1-4H3;4-6,9-10,14,16H,7-8,11-12H2,1-3H3;2-4,7-8,12-13,18H,5-6,9-10H2,1H3;1-5H/t15-,16+;14-,16+;12-,13+;/m000./s1.
What are the key properties of 5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate?
5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate has a molecular weight of 1555.91 g/mol, XLogP of 10.65, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate is sourced from PubChem (CID 157132454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).