4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide

C30H27N3O3 — CID 69211627

About 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide

4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide (PubChem CID 69211627) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide.

Molecular Properties

• Compound Name: 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide
• PubChem CID: 69211627
• Molecular Formula: C30H27N3O3
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.21
• IUPAC Name: 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1ccc(C(=O)Nc3ccc4ncccc4c3)cc1)NC(C)(C)C2
• InChI: InChI=1S/C30H27N3O3/c1-30(2)18-22-10-12-24(36-3)16-25(22)27(33-30)17-28(34)19-6-8-20(9-7-19)29(35)32-23-11-13-26-21(15-23)5-4-14-31-26/h4-17,33H,18H2,1-3H3,(H,32,35)
• InChIKey: GPVSQXQPEKNLAF-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	5.64
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-quinolin-6-ylbenzamide?

The IUPAC name of 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide (CID 69211627) is 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide.

What is the SMILES notation for 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide?

The canonical SMILES for 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide is COc1ccc2c(c1)C(=CC(=O)c1ccc(C(=O)Nc3ccc4ncccc4c3)cc1)NC(C)(C)C2.

What is the InChIKey of 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide?

The InChIKey is GPVSQXQPEKNLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c1-30(2)18-22-10-12-24(36-3)16-25(22)27(33-30)17-28(34)19-6-8-20(9-7-19)29(35)32-23-11-13-26-21(15-23)5-4-14-31-26/h4-17,33H,18H2,1-3H3,(H,32,35).

What are the key properties of 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide?

4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide has a molecular weight of 477.56 g/mol, XLogP of 5.64, 5 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-quinolin-6-ylbenzamide is sourced from PubChem (CID 69211627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).