methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C22H22N2O5 — CID 3217515

IUPACmethyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2ccc(OC)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C22H22N2O5/c1-22(21(27)29-3)17-16(18(23-22)13-9-11-15(28-2)12-10-13)19(25)24(20(17)26)14-7-5-4-6-8-14/h4-12,16-18,23H,1-3H3
InChIKeyOMQWKBLGWQPJBD-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.08
Rot. Bonds4

About methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217515) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217515
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Namemethyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)C1(C)NC(c2ccc(OC)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIInChI=1S/C22H22N2O5/c1-22(21(27)29-3)17-16(18(23-22)13-9-11-15(28-2)12-10-13)19(25)24(20(17)26)14-7-5-4-6-8-14/h4-12,16-18,23H,1-3H3
InChIKeyOMQWKBLGWQPJBD-UHFFFAOYSA-N
XLogP2.08
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217515) is methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)C1(C)NC(c2ccc(OC)cc2)C2C(=O)N(c3ccccc3)C(=O)C21.
What is the InChIKey of methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is OMQWKBLGWQPJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-22(21(27)29-3)17-16(18(23-22)13-9-11-15(28-2)12-10-13)19(25)24(20(17)26)14-7-5-4-6-8-14/h4-12,16-18,23H,1-3H3.
What are the key properties of methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).