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

C36H34N2O6 — CID 56656572

IUPACdimethyl (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
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccc3ccccc3c2)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccc2ccccc2c1)N[C@]3(C)C(=O)OC
InChIInChI=1S/C36H34N2O6/c1-35(33(41)43-3)27-25(29(37-35)23-15-13-19-9-5-7-11-21(19)17-23)32(40)28-26(31(27)39)30(38-36(28,2)34(42)44-4)24-16-14-20-10-6-8-12-22(20)18-24/h5-18,25-30,37-38H,1-4H3/t25-,26+,27-,28+,29-,30+,35-,36+
InChIKeyMMCJMSBLCHLXKC-FPLZWHCJSA-N
MW590.68 g/mol
LogP4.46
Rot. Bonds4

About 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

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 (PubChem CID 56656572) has the molecular formula C36H34N2O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID56656572
Molecular FormulaC36H34N2O6
Molecular Weight590.68 g/mol
Exact Mass590.24
IUPAC Namedimethyl (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
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccc3ccccc3c2)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccc2ccccc2c1)N[C@]3(C)C(=O)OC
InChIInChI=1S/C36H34N2O6/c1-35(33(41)43-3)27-25(29(37-35)23-15-13-19-9-5-7-11-21(19)17-23)32(40)28-26(31(27)39)30(38-36(28,2)34(42)44-4)24-16-14-20-10-6-8-12-22(20)18-24/h5-18,25-30,37-38H,1-4H3/t25-,26+,27-,28+,29-,30+,35-,36+
InChIKeyMMCJMSBLCHLXKC-FPLZWHCJSA-N
XLogP4.46
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
dimethyl (2R,5S)-5-methyl-2-naphthalen-2-yl-1,2-dihydropyrrole-3,5-dicarboxylate
CID 10936260
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)-4,7-dihydroxy-1-methyl-3-naphthalen-2-yl-2,3-dihydroisoindole-1-carboxylate
CID 56656579
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,3R,3aR,6aS)-5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891087
methyl (1S,3R,3aS,6aR)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720273
methyl (1R,3S,3aR,6aS)-3,5-dimethyl-4,6-dioxo-1-(4-pyridin-4-ylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133110360
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
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 (2S,3S,4S,5S)-3-(4-ethoxyphenyl)-2-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 169096890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)N[C@H](c2ccc3ccccc3c2)[C@@H]2C(=O)[C@@H]3[C@H](C(=O)[C@@H]21)[C@H](c1ccc2ccccc2c1)N[C@]3(C)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is MMCJMSBLCHLXKC-FPLZWHCJSA-N. The full InChI is InChI=1S/C36H34N2O6/c1-35(33(41)43-3)27-25(29(37-35)23-15-13-19-9-5-7-11-21(19)17-23)32(40)28-26(31(27)39)30(38-36(28,2)34(42)44-4)24-16-14-20-10-6-8-12-22(20)18-24/h5-18,25-30,37-38H,1-4H3/t25-,26+,27-,28+,29-,30+,35-,36+.
What are the key properties of 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?
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 has a molecular weight of 590.68 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56656572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).