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

C26H32N2O3 — CID 69212318

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

N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-3,3-dimethylbutanamide (PubChem CID 69212318) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-3,3-dimethylbutanamide
• PubChem CID: 69212318
• Molecular Formula: C26H32N2O3
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.24
• IUPAC Name: N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-3,3-dimethylbutanamide
• SMILES: COc1ccc2c(c1)/C(=C/C(=O)c1ccc(NC(=O)CC(C)(C)C)cc1)NC(C)(C)C2
• InChI: InChI=1S/C26H32N2O3/c1-25(2,3)16-24(30)27-19-10-7-17(8-11-19)23(29)14-22-21-13-20(31-6)12-9-18(21)15-26(4,5)28-22/h7-14,28H,15-16H2,1-6H3,(H,27,30)/b22-14-
• InChIKey: NHADXWOMTOZWFK-HMAPJEAMSA-N
• XLogP: 5.22
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	5.22
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-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-3,3-dimethylbutanamide (CID 69212318) is N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-3,3-dimethylbutanamide.

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

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

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

The InChIKey is NHADXWOMTOZWFK-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-25(2,3)16-24(30)27-19-10-7-17(8-11-19)23(29)14-22-21-13-20(31-6)12-9-18(21)15-26(4,5)28-22/h7-14,28H,15-16H2,1-6H3,(H,27,30)/b22-14-.

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

N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 420.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 69212318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).