methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C28H27N3O4 — CID 100875564

IUPACmethyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C28H27N3O4/c1-30(2)20-16-14-18(15-17-20)24-22-23(26(33)31(25(22)32)21-12-8-5-9-13-21)28(29-24,27(34)35-3)19-10-6-4-7-11-19/h4-17,22-24,29H,1-3H3/t22-,23-,24-,28-/m1/s1
InChIKeyJBGYSLNZBCIAIR-CBUXHAPBSA-N
MW469.54 g/mol
LogP3.27
Rot. Bonds5

About methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 100875564) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID100875564
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Namemethyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C28H27N3O4/c1-30(2)20-16-14-18(15-17-20)24-22-23(26(33)31(25(22)32)21-12-8-5-9-13-21)28(29-24,27(34)35-3)19-10-6-4-7-11-19/h4-17,22-24,29H,1-3H3/t22-,23-,24-,28-/m1/s1
InChIKeyJBGYSLNZBCIAIR-CBUXHAPBSA-N
XLogP3.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-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,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 100875564) is methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(c2ccccc2)N[C@H](c2ccc(N(C)C)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is JBGYSLNZBCIAIR-CBUXHAPBSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-30(2)20-16-14-18(15-17-20)24-22-23(26(33)31(25(22)32)21-12-8-5-9-13-21)28(29-24,27(34)35-3)19-10-6-4-7-11-19/h4-17,22-24,29H,1-3H3/t22-,23-,24-,28-/m1/s1.
What are the key properties of methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aS,6aR)-1-[4-(dimethylamino)phenyl]-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 100875564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).