4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid

C24H25FN6O5S — CID 134372632

About 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid

4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid (PubChem CID 134372632) has the molecular formula C24H25FN6O5S and a molecular weight of 528.57 g/mol. Its IUPAC name is 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid
• PubChem CID: 134372632
• Molecular Formula: C24H25FN6O5S
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.16
• IUPAC Name: 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid
• SMILES: C[C@]1(CC(O)Nc2nccs2)NCCc2cc(OCCN=[N+]=[N-])c(Oc3ccc(C(=O)O)c(F)c3)cc21
• InChI: InChI=1S/C24H25FN6O5S/c1-24(13-21(32)30-23-27-7-9-37-23)17-12-20(36-15-2-3-16(22(33)34)18(25)11-15)19(35-8-6-29-31-26)10-14(17)4-5-28-24/h2-3,7,9-12,21,28,32H,4-6,8,13H2,1H3,(H,27,30)(H,33,34)/t21?,24-/m1/s1
• InChIKey: GZPBCOORDPKPPY-MQNHUJCZSA-N
• XLogP: 4.64
• TPSA: 161.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid?

The IUPAC name of 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid (CID 134372632) is 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid?

The canonical SMILES for 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid is C[C@]1(CC(O)Nc2nccs2)NCCc2cc(OCCN=[N+]=[N-])c(Oc3ccc(C(=O)O)c(F)c3)cc21.

What is the InChIKey of 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid?

The InChIKey is GZPBCOORDPKPPY-MQNHUJCZSA-N. The full InChI is InChI=1S/C24H25FN6O5S/c1-24(13-21(32)30-23-27-7-9-37-23)17-12-20(36-15-2-3-16(22(33)34)18(25)11-15)19(35-8-6-29-31-26)10-14(17)4-5-28-24/h2-3,7,9-12,21,28,32H,4-6,8,13H2,1H3,(H,27,30)(H,33,34)/t21?,24-/m1/s1.

What are the key properties of 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid?

4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid has a molecular weight of 528.57 g/mol, XLogP of 4.64, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-6-(2-azidoethoxy)-1-[2-hydroxy-2-(1,3-thiazol-2-ylamino)ethyl]-1-methyl-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid is sourced from PubChem (CID 134372632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).