dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate

C33H30Br2N2O6 — CID 56656594

IUPACdimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccc(Br)cc2)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccc(Br)cc1)N[C@@]3(C(=O)OC)c1ccccc1
InChIInChI=1S/C33H30Br2N2O6/c1-32(30(40)42-2)24-22(26(36-32)17-9-13-20(34)14-10-17)29(39)25-23(28(24)38)27(18-11-15-21(35)16-12-18)37-33(25,31(41)43-3)19-7-5-4-6-8-19/h4-16,22-27,36-37H,1-3H3/t22-,23+,24-,25+,26-,27+,32-,33+/m1/s1
InChIKeyUAVOUGGEXRIJEC-JRNZLTAMSA-N
MW710.42 g/mol
LogP4.82
Rot. Bonds5

About dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate

dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate (PubChem CID 56656594) has the molecular formula C33H30Br2N2O6 and a molecular weight of 710.42 g/mol. Its IUPAC name is dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
PubChem CID56656594
Molecular FormulaC33H30Br2N2O6
Molecular Weight710.42 g/mol
Exact Mass708.05
IUPAC Namedimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccc(Br)cc2)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccc(Br)cc1)N[C@@]3(C(=O)OC)c1ccccc1
InChIInChI=1S/C33H30Br2N2O6/c1-32(30(40)42-2)24-22(26(36-32)17-9-13-20(34)14-10-17)29(39)25-23(28(24)38)27(18-11-15-21(35)16-12-18)37-33(25,31(41)43-3)19-7-5-4-6-8-19/h4-16,22-27,36-37H,1-3H3/t22-,23+,24-,25+,26-,27+,32-,33+/m1/s1
InChIKeyUAVOUGGEXRIJEC-JRNZLTAMSA-N
XLogP4.82
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.42
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate with MolForge

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Related Compounds

dimethyl (1R,3S,3aR,4aR,5S,7R,7aS,8aS)-3,7-dimethyl-1,5-dinaphthalen-2-yl-4,8-dioxo-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate
CID 56656572
methyl (1S,3S,3aS,6aS)-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400585
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765458
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
methyl 1-(4-chlorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217337
methyl (1S,3S,3aR,6aR)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92557877
methyl (1R,3R,3aR,6aS)-1-(1-ethylpyrazol-4-yl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133111503
methyl (1R,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-hydroxyphenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92655900
methyl (1S,3R,3aR,6aR)-5-(2-fluorophenyl)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766309
methyl (1R,3S,3aR,6aR)-5-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401870
methyl (1R,3R,3aR,6aS)-1-(4-fluorophenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902155
ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 651747

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
The IUPAC name of dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate (CID 56656594) is dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate.
What is the SMILES notation for dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
The canonical SMILES for dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate is COC(=O)[C@]1(C)N[C@H](c2ccc(Br)cc2)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccc(Br)cc1)N[C@@]3(C(=O)OC)c1ccccc1.
What is the InChIKey of dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
The InChIKey is UAVOUGGEXRIJEC-JRNZLTAMSA-N. The full InChI is InChI=1S/C33H30Br2N2O6/c1-32(30(40)42-2)24-22(26(36-32)17-9-13-20(34)14-10-17)29(39)25-23(28(24)38)27(18-11-15-21(35)16-12-18)37-33(25,31(41)43-3)19-7-5-4-6-8-19/h4-16,22-27,36-37H,1-3H3/t22-,23+,24-,25+,26-,27+,32-,33+/m1/s1.
What are the key properties of dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate?
dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate has a molecular weight of 710.42 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,3R,3aR,4aR,5S,7R,7aS,8aS)-1,5-bis(4-bromophenyl)-7-methyl-4,8-dioxo-3-phenyl-1,2,3a,4a,5,6,7a,8a-octahydropyrrolo[3,4-f]isoindole-3,7-dicarboxylate is sourced from PubChem (CID 56656594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).