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

C27H27N3O3S — CID 69214460

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

N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 69214460) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide
• PubChem CID: 69214460
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide
• SMILES: COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)c3cccnc3SC)cc1)NC(C)(C)C2
• InChI: InChI=1S/C27H27N3O3S/c1-27(2)16-18-9-12-20(33-3)14-22(18)23(30-27)15-24(31)17-7-10-19(11-8-17)29-25(32)21-6-5-13-28-26(21)34-4/h5-15,30H,16H2,1-4H3,(H,29,32)
• InChIKey: UCVRJSRHXGCQQO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide (CID 69214460) is N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide is COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)c3cccnc3SC)cc1)NC(C)(C)C2.

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

The InChIKey is UCVRJSRHXGCQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-27(2)16-18-9-12-20(33-3)14-22(18)23(30-27)15-24(31)17-7-10-19(11-8-17)29-25(32)21-6-5-13-28-26(21)34-4/h5-15,30H,16H2,1-4H3,(H,29,32).

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

N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 69214460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).