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

C28H28N2O3 — CID 69211203

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

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide (PubChem CID 69211203) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide
• PubChem CID: 69211203
• Molecular Formula: C28H28N2O3
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.21
• IUPAC Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)c3ccc(C)cc3)c1)NC(C)(C)C2
• InChI: InChI=1S/C28H28N2O3/c1-18-8-10-19(11-9-18)27(32)29-22-7-5-6-20(14-22)26(31)16-25-24-15-23(33-4)13-12-21(24)17-28(2,3)30-25/h5-16,30H,17H2,1-4H3,(H,29,32)
• InChIKey: FWWGTDXHAAAXNG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
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 N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide?

The IUPAC name of N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide (CID 69211203) is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide.

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

The canonical SMILES for N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide is COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)c3ccc(C)cc3)c1)NC(C)(C)C2.

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

The InChIKey is FWWGTDXHAAAXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-18-8-10-19(11-9-18)27(32)29-22-7-5-6-20(14-22)26(31)16-25-24-15-23(33-4)13-12-21(24)17-28(2,3)30-25/h5-16,30H,17H2,1-4H3,(H,29,32).

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

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide has a molecular weight of 440.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 69211203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).