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

C27H25N3O5 — CID 69213399

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

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-nitrobenzamide (PubChem CID 69213399) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-nitrobenzamide
• PubChem CID: 69213399
• Molecular Formula: C27H25N3O5
• Molecular Weight: 471.51 g/mol
• Exact Mass: 471.18
• IUPAC Name: N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-nitrobenzamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)c3ccccc3[N+](=O)[O-])c1)NC(C)(C)C2
• InChI: InChI=1S/C27H25N3O5/c1-27(2)16-18-11-12-20(35-3)14-22(18)23(29-27)15-25(31)17-7-6-8-19(13-17)28-26(32)21-9-4-5-10-24(21)30(33)34/h4-15,29H,16H2,1-3H3,(H,28,32)
• InChIKey: MRMLGVDUMDIFKR-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrobenzamide?

The IUPAC name of N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-nitrobenzamide (CID 69213399) is N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-nitrobenzamide.

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

The canonical SMILES for N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-nitrobenzamide is COc1ccc2c(c1)C(=CC(=O)c1cccc(NC(=O)c3ccccc3[N+](=O)[O-])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]-2-nitrobenzamide?

The InChIKey is MRMLGVDUMDIFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-27(2)16-18-11-12-20(35-3)14-22(18)23(29-27)15-25(31)17-7-6-8-19(13-17)28-26(32)21-9-4-5-10-24(21)30(33)34/h4-15,29H,16H2,1-3H3,(H,28,32).

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

N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-nitrobenzamide has a molecular weight of 471.51 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-nitrobenzamide is sourced from PubChem (CID 69213399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).