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

C28H30N4O4 — CID 155813077

IUPACmethyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)N[C@H](c2cn(-c3ccccc3)nc2C)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21
InChIInChI=1S/C28H30N4O4/c1-16(2)28(27(35)36-5)23-22(25(33)32(26(23)34)20-13-11-17(3)12-14-20)24(29-28)21-15-31(30-18(21)4)19-9-7-6-8-10-19/h6-16,22-24,29H,1-5H3/t22-,23-,24-,28-/m1/s1
InChIKeyCSKUYDILDNZBMK-CBUXHAPBSA-N
MW486.57 g/mol
LogP3.51
Rot. Bonds5

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

methyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 155813077) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID155813077
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Namemethyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(C(C)C)N[C@H](c2cn(-c3ccccc3)nc2C)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21
InChIInChI=1S/C28H30N4O4/c1-16(2)28(27(35)36-5)23-22(25(33)32(26(23)34)20-13-11-17(3)12-14-20)24(29-28)21-15-31(30-18(21)4)19-9-7-6-8-10-19/h6-16,22-24,29H,1-5H3/t22-,23-,24-,28-/m1/s1
InChIKeyCSKUYDILDNZBMK-CBUXHAPBSA-N
XLogP3.51
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.51
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-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3R,3aS,6aR)-5-(4-chlorophenyl)-3-methyl-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 139061607
methyl (1R,3R,3aR,6aS)-3-methyl-1-(2-methylphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902187
methyl (1R,3R,3aR,6aS)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109737
methyl (1S,3R,3aR,6aR)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92561925
methyl 1-(2-methoxyphenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217376
5-(4-acetylphenyl)-4,6-dioxo-1-(4-phenylphenyl)-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3800420
ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(3-methyl-1-phenylpyrazol-4-yl)-3,5,11,13-tetraoxo-4,12-diphenyl-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate
CID 102358326
5-(3-chloro-4-methylphenyl)-1-(2-methylphenyl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3486976
methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765521
methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765522
methyl 1-(2,4-dimethoxyphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217529
methyl 1-(2-fluorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217490

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 155813077) is methyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-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-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(C(C)C)N[C@H](c2cn(-c3ccccc3)nc2C)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is CSKUYDILDNZBMK-CBUXHAPBSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-16(2)28(27(35)36-5)23-22(25(33)32(26(23)34)20-13-11-17(3)12-14-20)24(29-28)21-15-31(30-18(21)4)19-9-7-6-8-10-19/h6-16,22-24,29H,1-5H3/t22-,23-,24-,28-/m1/s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aR)-5-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 3.51, 5 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-(4-methylphenyl)-1-(3-methyl-1-phenylpyrazol-4-yl)-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 155813077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).