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

C28H28N4O7S — CID 90677219

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

3-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde (PubChem CID 90677219) has the molecular formula C28H28N4O7S and a molecular weight of 564.62 g/mol. Its IUPAC name is 3-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde.

Molecular Properties

• Compound Name: 3-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde
• PubChem CID: 90677219
• Molecular Formula: C28H28N4O7S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.17
• IUPAC Name: 3-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde
• SMILES: COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4cc(C=O)ccc4OC)nn3)cc1)CC2
• InChI: InChI=1S/C28H28N4O7S/c1-36-25-9-4-19(17-33)12-28(25)39-18-22-16-32(30-29-22)23-5-7-24(8-6-23)40(34,35)31-11-10-20-13-26(37-2)27(38-3)14-21(20)15-31/h4-9,12-14,16-17H,10-11,15,18H2,1-3H3
• InChIKey: RRPREBZMUPYGJI-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 122.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde (CID 90677219) is 3-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde.

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

The canonical SMILES for 3-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde is COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(-n3cc(COc4cc(C=O)ccc4OC)nn3)cc1)CC2.

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

The InChIKey is RRPREBZMUPYGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O7S/c1-36-25-9-4-19(17-33)12-28(25)39-18-22-16-32(30-29-22)23-5-7-24(8-6-23)40(34,35)31-11-10-20-13-26(37-2)27(38-3)14-21(20)15-31/h4-9,12-14,16-17H,10-11,15,18H2,1-3H3.

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

3-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde has a molecular weight of 564.62 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]triazol-4-yl]methoxy]-4-methoxybenzaldehyde is sourced from PubChem (CID 90677219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).