(3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C25H21N3O6 — CID 51492075

IUPAC(3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2C)cc1
InChIInChI=1S/C25H21N3O6/c1-15-6-3-4-9-20(15)27-22(16-10-12-19(33-2)13-11-16)21-23(34-27)25(30)26(24(21)29)17-7-5-8-18(14-17)28(31)32/h3-14,21-23H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyKLZMKBDOVNSZSV-DNVJHFABSA-N
MW459.46 g/mol
LogP3.96
Rot. Bonds5

About (3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 51492075) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID51492075
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name(3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2C)cc1
InChIInChI=1S/C25H21N3O6/c1-15-6-3-4-9-20(15)27-22(16-10-12-19(33-2)13-11-16)21-23(34-27)25(30)26(24(21)29)17-7-5-8-18(14-17)28(31)32/h3-14,21-23H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyKLZMKBDOVNSZSV-DNVJHFABSA-N
XLogP3.96
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 ≤ 53.96
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

3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3312508
(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6551816
(3S,3aR,6aS)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1384659
(3S,3aS,6aS)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124711643
2-(2-methylphenyl)-5-(3-methylphenyl)-3-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23824387
(3R,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98169507
3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3718649
(3S,3aR,6aS)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6557251
(3R,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354648
(3S,3aS,6aS)-5-(2-methylphenyl)-3-(4-methylphenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528272
(3S,3aR,6aR)-5-(2-methylphenyl)-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124770250
(3R,3aS,6aS)-3-(4-methylphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6580169

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 51492075) is (3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2C)cc1.
What is the InChIKey of (3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is KLZMKBDOVNSZSV-DNVJHFABSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-15-6-3-4-9-20(15)27-22(16-10-12-19(33-2)13-11-16)21-23(34-27)25(30)26(24(21)29)17-7-5-8-18(14-17)28(31)32/h3-14,21-23H,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of (3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 459.46 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-(4-methoxyphenyl)-2-(2-methylphenyl)-5-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 51492075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).