methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C22H27NO7S — CID 29220387

About methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 29220387) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 29220387
• Molecular Formula: C22H27NO7S
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.15
• IUPAC Name: methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)OC)cc1
• InChI: InChI=1S/C22H27NO7S/c1-5-30-16-6-8-17(9-7-16)31(25,26)23-11-10-15-12-20(27-2)21(28-3)13-18(15)19(23)14-22(24)29-4/h6-9,12-13,19H,5,10-11,14H2,1-4H3/t19-/m1/s1
• InChIKey: OKBYFGKUTCIIOI-LJQANCHMSA-N
• XLogP: 2.95
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 29220387) is methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2CC(=O)OC)cc1.

What is the InChIKey of methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is OKBYFGKUTCIIOI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-5-30-16-6-8-17(9-7-16)31(25,26)23-11-10-15-12-20(27-2)21(28-3)13-18(15)19(23)14-22(24)29-4/h6-9,12-13,19H,5,10-11,14H2,1-4H3/t19-/m1/s1.

What are the key properties of methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 449.53 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 29220387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).