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

C29H30N2O3 — CID 69215339

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

N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide (PubChem CID 69215339) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
• PubChem CID: 69215339
• Molecular Formula: C29H30N2O3
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.23
• IUPAC Name: N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1ccc(C(=O)N(C)Cc3ccccc3)cc1)NC(C)(C)C2
• InChI: InChI=1S/C29H30N2O3/c1-29(2)18-23-14-15-24(34-4)16-25(23)26(30-29)17-27(32)21-10-12-22(13-11-21)28(33)31(3)19-20-8-6-5-7-9-20/h5-17,30H,18-19H2,1-4H3
• InChIKey: OOMFGZZICWBKBC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.12
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 N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide?

The IUPAC name of N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide (CID 69215339) is N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide.

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

The canonical SMILES for N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide is COc1ccc2c(c1)C(=CC(=O)c1ccc(C(=O)N(C)Cc3ccccc3)cc1)NC(C)(C)C2.

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

The InChIKey is OOMFGZZICWBKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-29(2)18-23-14-15-24(34-4)16-25(23)26(30-29)17-27(32)21-10-12-22(13-11-21)28(33)31(3)19-20-8-6-5-7-9-20/h5-17,30H,18-19H2,1-4H3.

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

N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide has a molecular weight of 454.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide is sourced from PubChem (CID 69215339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).