(3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C26H24N2O5 — CID 92537096

IUPAC(3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC
InChIInChI=1S/C26H24N2O5/c1-16-9-12-18(13-10-16)27-25(29)22-23(17-11-14-20(31-2)21(15-17)32-3)28(33-24(22)26(27)30)19-7-5-4-6-8-19/h4-15,22-24H,1-3H3/t22-,23+,24-/m0/s1
InChIKeyJQUZKCPXNCFLNV-VXNXHJTFSA-N
MW444.49 g/mol
LogP4.06
Rot. Bonds5

About (3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 92537096) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID92537096
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name(3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCOc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC
InChIInChI=1S/C26H24N2O5/c1-16-9-12-18(13-10-16)27-25(29)22-23(17-11-14-20(31-2)21(15-17)32-3)28(33-24(22)26(27)30)19-7-5-4-6-8-19/h4-15,22-24H,1-3H3/t22-,23+,24-/m0/s1
InChIKeyJQUZKCPXNCFLNV-VXNXHJTFSA-N
XLogP4.06
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 13413300
(3R,3aR,6aR)-3-(4-butoxy-3-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98354328
(3S,3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27844744
(3S,3aR,6aR)-3-(3-bromo-4-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27886744
(3S,3aS,6aS)-3-(3-bromo-4-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98184553
3-(3-bromo-4-methoxyphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3788810
[4-[(3R,3aS,6aS)-4,6-dioxo-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl]-2-methoxyphenyl] benzoate
CID 92541373
(3R,3aS,6aS)-3-[4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]phenyl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6586587
(3S,3aS,6aR)-5-(3-methoxyphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100879495
(3S,3aS,6aS)-3-(3-ethoxy-4-propoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92538905
(3S,3aS,6aS)-3-(4-butoxy-3-methoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92540763
(3S,3aR,6aS)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11903550

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 92537096) is (3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC.
What is the InChIKey of (3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is JQUZKCPXNCFLNV-VXNXHJTFSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16-9-12-18(13-10-16)27-25(29)22-23(17-11-14-20(31-2)21(15-17)32-3)28(33-24(22)26(27)30)19-7-5-4-6-8-19/h4-15,22-24H,1-3H3/t22-,23+,24-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 444.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 92537096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).