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

C28H36N2O3 — CID 69214522

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

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-propylpentanamide (PubChem CID 69214522) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-propylpentanamide.

Molecular Properties

• Compound Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-propylpentanamide
• PubChem CID: 69214522
• Molecular Formula: C28H36N2O3
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.27
• IUPAC Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-propylpentanamide
• SMILES: CCCC(CCC)C(=O)Nc1cccc(C(=O)C=C2NC(C)(C)Cc3ccc(OC)cc32)c1
• InChI: InChI=1S/C28H36N2O3/c1-6-9-19(10-7-2)27(32)29-22-12-8-11-20(15-22)26(31)17-25-24-16-23(33-5)14-13-21(24)18-28(3,4)30-25/h8,11-17,19,30H,6-7,9-10,18H2,1-5H3,(H,29,32)
• InChIKey: OJTUBYYDPHAMLI-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	6.00
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]-2-propylpentanamide?

The IUPAC name of N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-propylpentanamide (CID 69214522) is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-propylpentanamide.

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

The canonical SMILES for N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-propylpentanamide is CCCC(CCC)C(=O)Nc1cccc(C(=O)C=C2NC(C)(C)Cc3ccc(OC)cc32)c1.

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

The InChIKey is OJTUBYYDPHAMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-6-9-19(10-7-2)27(32)29-22-12-8-11-20(15-22)26(31)17-25-24-16-23(33-5)14-13-21(24)18-28(3,4)30-25/h8,11-17,19,30H,6-7,9-10,18H2,1-5H3,(H,29,32).

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

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-propylpentanamide has a molecular weight of 448.61 g/mol, XLogP of 6.00, 9 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]-2-propylpentanamide is sourced from PubChem (CID 69214522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).