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

C25H24N2O4 — CID 69209890

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

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]furan-2-carboxamide (PubChem CID 69209890) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]furan-2-carboxamide
• PubChem CID: 69209890
• Molecular Formula: C25H24N2O4
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.17
• IUPAC Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]furan-2-carboxamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)c3ccco3)c1)NC(C)(C)C2
• InChI: InChI=1S/C25H24N2O4/c1-25(2)15-17-9-10-19(30-3)13-20(17)21(27-25)14-22(28)16-6-4-7-18(12-16)26-24(29)23-8-5-11-31-23/h4-14,27H,15H2,1-3H3,(H,26,29)
• InChIKey: UCAIDSCEQNMKAO-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	4.69
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 N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]furan-2-carboxamide (CID 69209890) is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]furan-2-carboxamide.

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

The canonical SMILES for N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]furan-2-carboxamide is COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)c3ccco3)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]furan-2-carboxamide?

The InChIKey is UCAIDSCEQNMKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-25(2)15-17-9-10-19(30-3)13-20(17)21(27-25)14-22(28)16-6-4-7-18(12-16)26-24(29)23-8-5-11-31-23/h4-14,27H,15H2,1-3H3,(H,26,29).

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

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]furan-2-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]furan-2-carboxamide is sourced from PubChem (CID 69209890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).