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

C25H22N4O5 — CID 98372012

IUPAC(3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C25H22N4O5/c1-26(2)17-13-11-16(12-14-17)22-21-23(34-28(22)18-7-4-3-5-8-18)25(31)27(24(21)30)19-9-6-10-20(15-19)29(32)33/h3-15,21-23H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyBJJVWVVNARMKBX-DNVJHFABSA-N
MW458.47 g/mol
LogP3.71
Rot. Bonds5

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

(3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98372012) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98372012
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Name(3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2)cc1
InChIInChI=1S/C25H22N4O5/c1-26(2)17-13-11-16(12-14-17)22-21-23(34-28(22)18-7-4-3-5-8-18)25(31)27(24(21)30)19-9-6-10-20(15-19)29(32)33/h3-15,21-23H,1-2H3/t21-,22-,23-/m1/s1
InChIKeyBJJVWVVNARMKBX-DNVJHFABSA-N
XLogP3.71
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

5-(3-nitrophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23822408
(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
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
(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
(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
(3R,3aR,6aR)-3-(4-hydroxyphenyl)-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51525624
(3S,3aS,6aS)-3-[4-(dimethylamino)phenyl]-5-naphthalen-1-yl-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98172230
(3S,3aR,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407
(3R,3aR,6aR)-3-[4-(dimethylamino)phenyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 99735447
3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 4977255
(3R,3aS,6aS)-3-(4-methylphenyl)-2-(3-nitrophenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51528139

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98372012) is (3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-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-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]3ON2c2ccccc2)cc1.
What is the InChIKey of (3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is BJJVWVVNARMKBX-DNVJHFABSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-26(2)17-13-11-16(12-14-17)22-21-23(34-28(22)18-7-4-3-5-8-18)25(31)27(24(21)30)19-9-6-10-20(15-19)29(32)33/h3-15,21-23H,1-2H3/t21-,22-,23-/m1/s1.
What are the key properties of (3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aR,6aR)-3-[4-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 458.47 g/mol, XLogP of 3.71, 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-(dimethylamino)phenyl]-5-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98372012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).