methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C29H27N3O4 — CID 146331043

About methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 146331043) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• PubChem CID: 146331043
• Molecular Formula: C29H27N3O4
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.20
• IUPAC Name: methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
• SMILES: COC(=O)C1=C(C(=O)Nc2ccc(C)nc2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2
• InChI: InChI=1S/C29H27N3O4/c1-19-13-14-22(18-30-19)32-27(33)25-23-15-16-29(36-23,26(25)28(34)35-2)24(17-20-9-5-3-6-10-20)31-21-11-7-4-8-12-21/h3-16,18,23-24,31H,17H2,1-2H3,(H,32,33)
• InChIKey: OHSJPRUWBBGKGC-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	4.23
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-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The IUPAC name of methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 146331043) is methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)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-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The canonical SMILES for methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(C(=O)Nc2ccc(C)nc2)C2C=CC1(C(Cc1ccccc1)Nc1ccccc1)O2.

What is the InChIKey of methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

The InChIKey is OHSJPRUWBBGKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-19-13-14-22(18-30-19)32-27(33)25-23-15-16-29(36-23,26(25)28(34)35-2)24(17-20-9-5-3-6-10-20)31-21-11-7-4-8-12-21/h3-16,18,23-24,31H,17H2,1-2H3,(H,32,33).

What are the key properties of methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?

methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 4.23, 8 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-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 146331043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).