4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid

C23H23N3O5S — CID 139592543

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

4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (PubChem CID 139592543) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is 4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
• PubChem CID: 139592543
• Molecular Formula: C23H23N3O5S
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.14
• IUPAC Name: 4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
• SMILES: COc1cc2c(cc1Oc1ccc(C(=O)O)cc1)[C@@](C)(CC(=O)Nc1nccs1)NCC2
• InChI: InChI=1S/C23H23N3O5S/c1-23(13-20(27)26-22-24-9-10-32-22)17-12-19(18(30-2)11-15(17)7-8-25-23)31-16-5-3-14(4-6-16)21(28)29/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,28,29)(H,24,26,27)/t23-/m1/s1
• InChIKey: CPPVZZXHKAJGRZ-HSZRJFAPSA-N
• XLogP: 4.03
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid (CID 139592543) is 4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid.

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

The canonical SMILES for 4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is COc1cc2c(cc1Oc1ccc(C(=O)O)cc1)[C@@](C)(CC(=O)Nc1nccs1)NCC2.

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

The InChIKey is CPPVZZXHKAJGRZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-23(13-20(27)26-22-24-9-10-32-22)17-12-19(18(30-2)11-15(17)7-8-25-23)31-16-5-3-14(4-6-16)21(28)29/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,28,29)(H,24,26,27)/t23-/m1/s1.

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

4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid has a molecular weight of 453.52 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid is sourced from PubChem (CID 139592543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).