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

C28H28N2O4 — CID 69211691

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

4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide (PubChem CID 69211691) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide
• PubChem CID: 69211691
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide
• SMILES: COc1ccc(NC(=O)c2ccc(C(=O)C=C3NC(C)(C)Cc4ccc(OC)cc43)cc2)cc1
• InChI: InChI=1S/C28H28N2O4/c1-28(2)17-20-9-12-23(34-4)15-24(20)25(30-28)16-26(31)18-5-7-19(8-6-18)27(32)29-21-10-13-22(33-3)14-11-21/h5-16,30H,17H2,1-4H3,(H,29,32)
• InChIKey: USNJFXOAPBBINM-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide (CID 69211691) is 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide.

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

The canonical SMILES for 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccc(C(=O)C=C3NC(C)(C)Cc4ccc(OC)cc43)cc2)cc1.

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

The InChIKey is USNJFXOAPBBINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-28(2)17-20-9-12-23(34-4)15-24(20)25(30-28)16-26(31)18-5-7-19(8-6-18)27(32)29-21-10-13-22(33-3)14-11-21/h5-16,30H,17H2,1-4H3,(H,29,32).

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

4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 456.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 69211691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).