6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

C27H28N4O5S — CID 90677214

About 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline

6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 90677214) has the molecular formula C27H28N4O5S and a molecular weight of 520.61 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
• PubChem CID: 90677214
• Molecular Formula: C27H28N4O5S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.18
• IUPAC Name: 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc(C)cc4)nn3)cc1)CC2
• InChI: InChI=1S/C27H28N4O5S/c1-19-4-8-24(9-5-19)36-18-22-17-31(29-28-22)23-6-10-25(11-7-23)37(32,33)30-13-12-20-14-26(34-2)27(35-3)15-21(20)16-30/h4-11,14-15,17H,12-13,16,18H2,1-3H3
• InChIKey: MDDJZHXUCXACIQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 95.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline (CID 90677214) is 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4ccc(C)cc4)nn3)cc1)CC2.

What is the InChIKey of 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?

The InChIKey is MDDJZHXUCXACIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S/c1-19-4-8-24(9-5-19)36-18-22-17-31(29-28-22)23-6-10-25(11-7-23)37(32,33)30-13-12-20-14-26(34-2)27(35-3)15-21(20)16-30/h4-11,14-15,17H,12-13,16,18H2,1-3H3.

What are the key properties of 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline?

6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 520.61 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-2-[4-[4-[(4-methylphenoxy)methyl]triazol-1-yl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 90677214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).