(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

C32H35N3O4 — CID 6586587

About (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

(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 (PubChem CID 6586587) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 6586587
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: (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
• SMILES: COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1CN1CCC(C)CC1
• InChI: InChI=1S/C32H35N3O4/c1-21-9-12-25(13-10-21)34-31(36)28-29(35(39-30(28)32(34)37)26-7-5-4-6-8-26)23-11-14-27(38-3)24(19-23)20-33-17-15-22(2)16-18-33/h4-14,19,22,28-30H,15-18,20H2,1-3H3/t28-,29-,30-/m0/s1
• InChIKey: TWXKUKLOLJECQZ-DTXPUJKBSA-N
• XLogP: 5.29
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1CN1CCC(C)CC1.

What is the InChIKey of (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?

The InChIKey is TWXKUKLOLJECQZ-DTXPUJKBSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-21-9-12-25(13-10-21)34-31(36)28-29(35(39-30(28)32(34)37)26-7-5-4-6-8-26)23-11-14-27(38-3)24(19-23)20-33-17-15-22(2)16-18-33/h4-14,19,22,28-30H,15-18,20H2,1-3H3/t28-,29-,30-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 525.65 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 6586587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).