N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide

C27H28N2O4 — CID 69210071

About N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide

N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide (PubChem CID 69210071) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide
• PubChem CID: 69210071
• Molecular Formula: C27H28N2O4
• Molecular Weight: 444.53 g/mol
• Exact Mass: 444.20
• IUPAC Name: N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)c3cc(C)oc3C)cc1)NC(C)(C)C2
• InChI: InChI=1S/C27H28N2O4/c1-16-12-22(17(2)33-16)26(31)28-20-9-6-18(7-10-20)25(30)14-24-23-13-21(32-5)11-8-19(23)15-27(3,4)29-24/h6-14,29H,15H2,1-5H3,(H,28,31)
• InChIKey: XVXHCMTVXLRGGH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 80.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.53
LogP ≤ 5	5.31
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-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide?

The IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide (CID 69210071) is N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide.

What is the SMILES notation for N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide?

The canonical SMILES for N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide is COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)c3cc(C)oc3C)cc1)NC(C)(C)C2.

What is the InChIKey of N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide?

The InChIKey is XVXHCMTVXLRGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-16-12-22(17(2)33-16)26(31)28-20-9-6-18(7-10-20)25(30)14-24-23-13-21(32-5)11-8-19(23)15-27(3,4)29-24/h6-14,29H,15H2,1-5H3,(H,28,31).

What are the key properties of N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide?

N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2,5-dimethylfuran-3-carboxamide is sourced from PubChem (CID 69210071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).