methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C22H30N2O7 — CID 25320836

IUPACmethyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCC[C@]1(C(=O)OC)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21
InChIInChI=1S/C22H30N2O7/c1-7-9-22(21(27)31-6)16-15(19(25)24(8-2)20(16)26)17(23-22)12-10-13(28-3)18(30-5)14(11-12)29-4/h10-11,15-17,23H,7-9H2,1-6H3/t15-,16+,17+,22-/m0/s1
InChIKeyYITHMDNOIAFBJL-FSBGXSNOSA-N
MW434.49 g/mol
LogP1.69
Rot. Bonds8

About methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 25320836) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID25320836
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Namemethyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCC[C@]1(C(=O)OC)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21
InChIInChI=1S/C22H30N2O7/c1-7-9-22(21(27)31-6)16-15(19(25)24(8-2)20(16)26)17(23-22)12-10-13(28-3)18(30-5)14(11-12)29-4/h10-11,15-17,23H,7-9H2,1-6H3/t15-,16+,17+,22-/m0/s1
InChIKeyYITHMDNOIAFBJL-FSBGXSNOSA-N
XLogP1.69
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7215755
methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401423
methyl 3,5-diethyl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217437
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-(3-methoxy-4-phenylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892547
methyl 5-ethyl-1-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217467
methyl (1S,3S,3aR,6aR)-5-ethyl-1-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901997
methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133112631
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)-1-[4-(4-acetylphenyl)-3-methoxyphenyl]-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892439
methyl (1R,3S,3aR,6aS)-5-(3-acetylphenyl)-1-(3,4-dimethoxyphenyl)-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92586824
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-1-[4-(4-methoxyphenyl)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892314
methyl (1S,3S,3aS,6aS)-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320415

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 25320836) is methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCC[C@]1(C(=O)OC)N[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is YITHMDNOIAFBJL-FSBGXSNOSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-7-9-22(21(27)31-6)16-15(19(25)24(8-2)20(16)26)17(23-22)12-10-13(28-3)18(30-5)14(11-12)29-4/h10-11,15-17,23H,7-9H2,1-6H3/t15-,16+,17+,22-/m0/s1.
What are the key properties of methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 25320836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).