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

C25H30N2O3 — CID 7499593

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

(3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 7499593) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 7499593
• Molecular Formula: C25H30N2O3
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.23
• IUPAC Name: (3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCC[C@@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2ON1c1ccccc1
• InChI: InChI=1S/C25H30N2O3/c1-4-6-10-18(5-2)22-21-23(30-27(22)20-11-8-7-9-12-20)25(29)26(24(21)28)19-15-13-17(3)14-16-19/h7-9,11-16,18,21-23H,4-6,10H2,1-3H3/t18-,21-,22+,23+/m1/s1
• InChIKey: NJBXYNKCLWDUAR-QQUTXWOLSA-N
• XLogP: 4.89
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 7499593) is (3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-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,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCC[C@@H](CC)[C@H]1[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2ON1c1ccccc1.

What is the InChIKey of (3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is NJBXYNKCLWDUAR-QQUTXWOLSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-4-6-10-18(5-2)22-21-23(30-27(22)20-11-8-7-9-12-20)25(29)26(24(21)28)19-15-13-17(3)14-16-19/h7-9,11-16,18,21-23H,4-6,10H2,1-3H3/t18-,21-,22+,23+/m1/s1.

What are the key properties of (3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 406.53 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-3-[(3R)-heptan-3-yl]-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 7499593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).