[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methanol

C20H22N4O5S — CID 90677210

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

[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methanol (PubChem CID 90677210) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is [1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methanol
• PubChem CID: 90677210
• Molecular Formula: C20H22N4O5S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.13
• IUPAC Name: [1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methanol
• SMILES: COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(CO)nn3)cc1)CC2
• InChI: InChI=1S/C20H22N4O5S/c1-28-19-9-14-7-8-23(11-15(14)10-20(19)29-2)30(26,27)18-5-3-17(4-6-18)24-12-16(13-25)21-22-24/h3-6,9-10,12,25H,7-8,11,13H2,1-2H3
• InChIKey: LTGKVCMFKDUGQP-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methanol (CID 90677210) is [1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methanol.

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

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

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

The InChIKey is LTGKVCMFKDUGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-28-19-9-14-7-8-23(11-15(14)10-20(19)29-2)30(26,27)18-5-3-17(4-6-18)24-12-16(13-25)21-22-24/h3-6,9-10,12,25H,7-8,11,13H2,1-2H3.

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

[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methanol has a molecular weight of 430.49 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methanol is sourced from PubChem (CID 90677210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).