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

C32H36N2O3 — CID 69210916

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

N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide (PubChem CID 69210916) has the molecular formula C32H36N2O3 and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide
• PubChem CID: 69210916
• Molecular Formula: C32H36N2O3
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.27
• IUPAC Name: N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide
• SMILES: CCCCCc1ccc(C(=O)Nc2ccc(C(=O)C=C3NC(C)(C)Cc4ccc(OC)cc43)cc2)cc1
• InChI: InChI=1S/C32H36N2O3/c1-5-6-7-8-22-9-11-24(12-10-22)31(36)33-26-16-13-23(14-17-26)30(35)20-29-28-19-27(37-4)18-15-25(28)21-32(2,3)34-29/h9-20,34H,5-8,21H2,1-4H3,(H,33,36)
• InChIKey: TUMVPJXYSZEPQA-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide (CID 69210916) is N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide.

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

The canonical SMILES for N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)Nc2ccc(C(=O)C=C3NC(C)(C)Cc4ccc(OC)cc43)cc2)cc1.

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

The InChIKey is TUMVPJXYSZEPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3/c1-5-6-7-8-22-9-11-24(12-10-22)31(36)33-26-16-13-23(14-17-26)30(35)20-29-28-19-27(37-4)18-15-25(28)21-32(2,3)34-29/h9-20,34H,5-8,21H2,1-4H3,(H,33,36).

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

N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide has a molecular weight of 496.65 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide is sourced from PubChem (CID 69210916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).