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

C26H24ClN3O3 — CID 173148380

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

6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide (PubChem CID 173148380) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 173148380
• Molecular Formula: C26H24ClN3O3
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.15
• IUPAC Name: 6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)c3ccc(Cl)nc3)cc1)NC(C)(C)C2
• InChI: InChI=1S/C26H24ClN3O3/c1-26(2)14-17-6-10-20(33-3)12-21(17)22(30-26)13-23(31)16-4-8-19(9-5-16)29-25(32)18-7-11-24(27)28-15-18/h4-13,15,30H,14H2,1-3H3,(H,29,32)
• InChIKey: XTZLYIYSNZTAFW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 80.32 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	461.95
LogP ≤ 5	5.14
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 6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide (CID 173148380) is 6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide is COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)c3ccc(Cl)nc3)cc1)NC(C)(C)C2.

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

The InChIKey is XTZLYIYSNZTAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-26(2)14-17-6-10-20(33-3)12-21(17)22(30-26)13-23(31)16-4-8-19(9-5-16)29-25(32)18-7-11-24(27)28-15-18/h4-13,15,30H,14H2,1-3H3,(H,29,32).

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

6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 173148380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).