methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C20H22N4O4 — CID 50977982

IUPACmethyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)N[C@H](c2cnc3ccccc3n2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C20H22N4O4/c1-10(2)20(19(27)28-4)15-14(17(25)24(3)18(15)26)16(23-20)13-9-21-11-7-5-6-8-12(11)22-13/h5-10,14-16,23H,1-4H3/t14-,15-,16-,20-/m1/s1
InChIKeyJBARCZJNVQDYPU-AXHMDWHKSA-N
MW382.42 g/mol
LogP1.07
Rot. Bonds3

About methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 50977982) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID50977982
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)N[C@H](c2cnc3ccccc3n2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C20H22N4O4/c1-10(2)20(19(27)28-4)15-14(17(25)24(3)18(15)26)16(23-20)13-9-21-11-7-5-6-8-12(11)22-13/h5-10,14-16,23H,1-4H3/t14-,15-,16-,20-/m1/s1
InChIKeyJBARCZJNVQDYPU-AXHMDWHKSA-N
XLogP1.07
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 50977982) is methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(C(C)C)N[C@H](c2cnc3ccccc3n2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is JBARCZJNVQDYPU-AXHMDWHKSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-10(2)20(19(27)28-4)15-14(17(25)24(3)18(15)26)16(23-20)13-9-21-11-7-5-6-8-12(11)22-13/h5-10,14-16,23H,1-4H3/t14-,15-,16-,20-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-5-methyl-4,6-dioxo-3-propan-2-yl-1-quinoxalin-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 50977982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).