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

C30H32N2O3 — CID 69214233

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

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-propylbenzamide (PubChem CID 69214233) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-propylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-propylbenzamide
• PubChem CID: 69214233
• Molecular Formula: C30H32N2O3
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.24
• IUPAC Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-propylbenzamide
• SMILES: CCCc1ccc(C(=O)Nc2cccc(C(=O)C=C3NC(C)(C)Cc4ccc(OC)cc43)c2)cc1
• InChI: InChI=1S/C30H32N2O3/c1-5-7-20-10-12-21(13-11-20)29(34)31-24-9-6-8-22(16-24)28(33)18-27-26-17-25(35-4)15-14-23(26)19-30(2,3)32-27/h6,8-18,32H,5,7,19H2,1-4H3,(H,31,34)
• InChIKey: CRQMWRWRDIDKGY-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• 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	6.05
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-propylbenzamide?

The IUPAC name of N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-propylbenzamide (CID 69214233) is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-propylbenzamide.

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

The canonical SMILES for N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-propylbenzamide is CCCc1ccc(C(=O)Nc2cccc(C(=O)C=C3NC(C)(C)Cc4ccc(OC)cc43)c2)cc1.

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

The InChIKey is CRQMWRWRDIDKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-5-7-20-10-12-21(13-11-20)29(34)31-24-9-6-8-22(16-24)28(33)18-27-26-17-25(35-4)15-14-23(26)19-30(2,3)32-27/h6,8-18,32H,5,7,19H2,1-4H3,(H,31,34).

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

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-propylbenzamide has a molecular weight of 468.60 g/mol, XLogP of 6.05, 7 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-propylbenzamide is sourced from PubChem (CID 69214233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).