methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C32H33N3O4 — CID 146331213

About methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 146331213) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• PubChem CID: 146331213
• Molecular Formula: C32H33N3O4
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.25
• IUPAC Name: methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• SMILES: COC(=O)C1=C(C(=O)Nc2ccc(CN(C)C)cc2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2
• InChI: InChI=1S/C32H33N3O4/c1-35(2)21-23-14-16-25(17-15-23)34-30(36)28-26-18-19-32(39-26,29(28)31(37)38-3)27(20-22-10-6-4-7-11-22)33-24-12-8-5-9-13-24/h4-19,26-27,33H,20-21H2,1-3H3,(H,34,36)
• InChIKey: FBGMMEKIOURMNF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The IUPAC name of methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 146331213) is methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

What is the SMILES notation for methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The canonical SMILES for methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(C(=O)Nc2ccc(CN(C)C)cc2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2.

What is the InChIKey of methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The InChIKey is FBGMMEKIOURMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-35(2)21-23-14-16-25(17-15-23)34-30(36)28-26-18-19-32(39-26,29(28)31(37)38-3)27(20-22-10-6-4-7-11-22)33-24-12-8-5-9-13-24/h4-19,26-27,33H,20-21H2,1-3H3,(H,34,36).

What are the key properties of methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 146331213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).