3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide

C30H32N2O3 — CID 69212593

About 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide

3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide (PubChem CID 69212593) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide
• PubChem CID: 69212593
• Molecular Formula: C30H32N2O3
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.24
• IUPAC Name: 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1cccc(C(=O)N(C)CCc3ccccc3)c1)NC(C)(C)C2
• InChI: InChI=1S/C30H32N2O3/c1-30(2)20-24-13-14-25(35-4)18-26(24)27(31-30)19-28(33)22-11-8-12-23(17-22)29(34)32(3)16-15-21-9-6-5-7-10-21/h5-14,17-19,31H,15-16,20H2,1-4H3
• InChIKey: WSUHFDHQLMWYLI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide?

The IUPAC name of 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide (CID 69212593) is 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide.

What is the SMILES notation for 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide?

The canonical SMILES for 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide is COc1ccc2c(c1)C(=CC(=O)c1cccc(C(=O)N(C)CCc3ccccc3)c1)NC(C)(C)C2.

What is the InChIKey of 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide?

The InChIKey is WSUHFDHQLMWYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-30(2)20-24-13-14-25(35-4)18-26(24)27(31-30)19-28(33)22-11-8-12-23(17-22)29(34)32(3)16-15-21-9-6-5-7-10-21/h5-14,17-19,31H,15-16,20H2,1-4H3.

What are the key properties of 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide?

3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide has a molecular weight of 468.60 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 69212593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).