2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide

C27H26ClN3O3 — CID 173148370

About 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide

2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide (PubChem CID 173148370) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide
• PubChem CID: 173148370
• Molecular Formula: C27H26ClN3O3
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.17
• IUPAC Name: 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)c3cc(C)nc(Cl)c3)cc1)NC(C)(C)C2
• InChI: InChI=1S/C27H26ClN3O3/c1-16-11-19(12-25(28)29-16)26(33)30-20-8-5-17(6-9-20)24(32)14-23-22-13-21(34-4)10-7-18(22)15-27(2,3)31-23/h5-14,31H,15H2,1-4H3,(H,30,33)
• InChIKey: LPDQBEYWBKVDPB-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide (CID 173148370) is 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide is COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)c3cc(C)nc(Cl)c3)cc1)NC(C)(C)C2.

What is the InChIKey of 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide?

The InChIKey is LPDQBEYWBKVDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-16-11-19(12-25(28)29-16)26(33)30-20-8-5-17(6-9-20)24(32)14-23-22-13-21(34-4)10-7-18(22)15-27(2,3)31-23/h5-14,31H,15H2,1-4H3,(H,30,33).

What are the key properties of 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide?

2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide has a molecular weight of 475.98 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide is sourced from PubChem (CID 173148370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).