(3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H21N3O6 — CID 98345687

IUPAC(3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32C)cc1
InChIInChI=1S/C25H21N3O6/c1-25-21(16-11-13-20(33-2)14-12-16)27(17-7-4-3-5-8-17)34-22(25)23(29)26(24(25)30)18-9-6-10-19(15-18)28(31)32/h3-15,21-22H,1-2H3/t21-,22+,25+/m1/s1
InChIKeyIFZCGEDPQUXAFJ-SLSDLSHTSA-N
MW459.46 g/mol
LogP4.04
Rot. Bonds5

About (3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98345687) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98345687
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name(3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32C)cc1
InChIInChI=1S/C25H21N3O6/c1-25-21(16-11-13-20(33-2)14-12-16)27(17-7-4-3-5-8-17)34-22(25)23(29)26(24(25)30)18-9-6-10-19(15-18)28(31)32/h3-15,21-22H,1-2H3/t21-,22+,25+/m1/s1
InChIKeyIFZCGEDPQUXAFJ-SLSDLSHTSA-N
XLogP4.04
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,6aS)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6584629
(3S,3aR,6aR)-3a-methyl-5-(3-nitrophenyl)-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124756775
3-(4-methoxyphenyl)-3a-methyl-2,5-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3539395
(3R,3aR,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40948572
(3S,3aR,6aR)-5-(4-methoxyphenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420456
3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4550434
(3S,3aR,6aS)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42579018
(3S,3aR,6aR)-5-(3-chloro-4-methylphenyl)-3-(4-methoxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51665450
(3S,3aR,6aS)-5-(3-methoxyphenyl)-3-(4-methoxyphenyl)-2,3a-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40927302
3-(2-hydroxyphenyl)-3a-methyl-5-(4-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4028177
5-(3,5-dichlorophenyl)-3-(4-hydroxyphenyl)-3a-methyl-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5171870
5-(4-chlorophenyl)-3a-methyl-2,3-diphenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3733904

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98345687) is (3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@H]2N(c3ccccc3)O[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@]32C)cc1.
What is the InChIKey of (3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is IFZCGEDPQUXAFJ-SLSDLSHTSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-25-21(16-11-13-20(33-2)14-12-16)27(17-7-4-3-5-8-17)34-22(25)23(29)26(24(25)30)18-9-6-10-19(15-18)28(31)32/h3-15,21-22H,1-2H3/t21-,22+,25+/m1/s1.
What are the key properties of (3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 459.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-(4-methoxyphenyl)-3a-methyl-5-(3-nitrophenyl)-2-phenyl-3,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98345687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).