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

C26H24Br2N2O6 — CID 56656573

IUPACdimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@H](C(=O)OC)N[C@H]3c1ccc(Br)cc1
InChIInChI=1S/C26H24Br2N2O6/c1-35-25(33)21-17-15(19(29-21)11-3-7-13(27)8-4-11)23(31)16-18(24(17)32)22(26(34)36-2)30-20(16)12-5-9-14(28)10-6-12/h3-10,15-22,29-30H,1-2H3/t15-,16-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyKEGIUVIRQMNYTF-KHGYNKOTSA-N
MW620.29 g/mol
LogP2.90
Rot. Bonds4

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

dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (PubChem CID 56656573) has the molecular formula C26H24Br2N2O6 and a molecular weight of 620.29 g/mol. Its IUPAC name is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
PubChem CID56656573
Molecular FormulaC26H24Br2N2O6
Molecular Weight620.29 g/mol
Exact Mass618.00
IUPAC Namedimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@H](C(=O)OC)N[C@H]3c1ccc(Br)cc1
InChIInChI=1S/C26H24Br2N2O6/c1-35-25(33)21-17-15(19(29-21)11-3-7-13(27)8-4-11)23(31)16-18(24(17)32)22(26(34)36-2)30-20(16)12-5-9-14(28)10-6-12/h3-10,15-22,29-30H,1-2H3/t15-,16-,17+,18+,19-,20-,21-,22-/m0/s1
InChIKeyKEGIUVIRQMNYTF-KHGYNKOTSA-N
XLogP2.90
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The IUPAC name of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate (CID 56656573) is dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@H]2C(=O)[C@H]3[C@@H](C(=O)[C@H]21)[C@@H](C(=O)OC)N[C@H]3c1ccc(Br)cc1.
What is the InChIKey of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
The InChIKey is KEGIUVIRQMNYTF-KHGYNKOTSA-N. The full InChI is InChI=1S/C26H24Br2N2O6/c1-35-25(33)21-17-15(19(29-21)11-3-7-13(27)8-4-11)23(31)16-18(24(17)32)22(26(34)36-2)30-20(16)12-5-9-14(28)10-6-12/h3-10,15-22,29-30H,1-2H3/t15-,16-,17+,18+,19-,20-,21-,22-/m0/s1.
What are the key properties of dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate?
dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate has a molecular weight of 620.29 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3R,3aS,4aS,5R,7S,7aR,8aR)-3,5-bis(4-bromophenyl)-4,8-dioxo-1,2,3,3a,4a,5,6,7,7a,8a-decahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate is sourced from PubChem (CID 56656573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).