(3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C28H22N2O4 — CID 57328195

IUPAC(3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C28H22N2O4/c1-33-23-17-8-7-15-21(23)25-24-26(34-30(25)19-12-3-2-4-13-19)28(32)29(27(24)31)22-16-9-11-18-10-5-6-14-20(18)22/h2-17,24-26H,1H3/t24-,25+,26+/m0/s1
InChIKeyNWXGBELXFBVXIY-JIMJEQGWSA-N
MW450.49 g/mol
LogP4.90
Rot. Bonds4

About (3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 57328195) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is (3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID57328195
Molecular FormulaC28H22N2O4
Molecular Weight450.49 g/mol
Exact Mass450.16
IUPAC Name(3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2ON1c1ccccc1
InChIInChI=1S/C28H22N2O4/c1-33-23-17-8-7-15-21(23)25-24-26(34-30(25)19-12-3-2-4-13-19)28(32)29(27(24)31)22-16-9-11-18-10-5-6-14-20(18)22/h2-17,24-26H,1H3/t24-,25+,26+/m0/s1
InChIKeyNWXGBELXFBVXIY-JIMJEQGWSA-N
XLogP4.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aS,6aR)-3-(2-methoxyphenyl)-5-(2-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7509568
(3S,3aS,6aR)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 40627406
(3S,3aS,6aS)-3-(2-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7182392
(3S,3aS,6aR)-3-(4-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27819595
(3R,3aR,6aR)-3-(4,5-dimethoxy-2-nitrophenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98360441
(3R,3aR,6aR)-3-(4-hydroxy-3-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354533
(3S,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420763
(3R,3aS,6aR)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7420762
(3R,3aR,6aS)-3-(2-hydroxyphenyl)-5-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11903540
(3R,3aR,6aR)-5-naphthalen-1-yl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51576538
(3S,3aS,6aR)-5-(3-methoxyphenyl)-3-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100880955
5-(4-chlorophenyl)-3-(2-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 5131459

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 57328195) is (3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2ON1c1ccccc1.
What is the InChIKey of (3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is NWXGBELXFBVXIY-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-33-23-17-8-7-15-21(23)25-24-26(34-30(25)19-12-3-2-4-13-19)28(32)29(27(24)31)22-16-9-11-18-10-5-6-14-20(18)22/h2-17,24-26H,1H3/t24-,25+,26+/m0/s1.
What are the key properties of (3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 450.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-3-(2-methoxyphenyl)-5-naphthalen-1-yl-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 57328195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).