1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide

C20H25N3O3S — CID 9170241

About 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide

1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide (PubChem CID 9170241) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide
• PubChem CID: 9170241
• Molecular Formula: C20H25N3O3S
• Molecular Weight: 387.51 g/mol
• Exact Mass: 387.16
• IUPAC Name: 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(Cn1c(C)cc(C)c(C(N)=O)c1=S)CC2
• InChI: InChI=1S/C20H25N3O3S/c1-12-7-13(2)23(20(27)18(12)19(21)24)11-22-6-5-14-8-16(25-3)17(26-4)9-15(14)10-22/h7-9H,5-6,10-11H2,1-4H3,(H2,21,24)
• InChIKey: CHVTUTFNSGDWFX-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.51
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?

The IUPAC name of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide (CID 9170241) is 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide.

What is the SMILES notation for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?

The canonical SMILES for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide is COc1cc2c(cc1OC)CN(Cn1c(C)cc(C)c(C(N)=O)c1=S)CC2.

What is the InChIKey of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?

The InChIKey is CHVTUTFNSGDWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-12-7-13(2)23(20(27)18(12)19(21)24)11-22-6-5-14-8-16(25-3)17(26-4)9-15(14)10-22/h7-9H,5-6,10-11H2,1-4H3,(H2,21,24).

What are the key properties of 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide?

1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide is sourced from PubChem (CID 9170241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).