methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C23H29NO7S — CID 92705030

About methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 92705030) has the molecular formula C23H29NO7S and a molecular weight of 463.55 g/mol. Its IUPAC name is methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 92705030
• Molecular Formula: C23H29NO7S
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.17
• IUPAC Name: methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CCOc1cc2c(cc1OCC)[C@H](CC(=O)OC)N(S(=O)(=O)c1ccc(OC)cc1)CC2
• InChI: InChI=1S/C23H29NO7S/c1-5-30-21-13-16-11-12-24(32(26,27)18-9-7-17(28-3)8-10-18)20(15-23(25)29-4)19(16)14-22(21)31-6-2/h7-10,13-14,20H,5-6,11-12,15H2,1-4H3/t20-/m0/s1
• InChIKey: YEUKZIQKJWSUFH-FQEVSTJZSA-N
• XLogP: 3.34
• TPSA: 91.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 92705030) is methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CCOc1cc2c(cc1OCC)[C@H](CC(=O)OC)N(S(=O)(=O)c1ccc(OC)cc1)CC2.

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

The InChIKey is YEUKZIQKJWSUFH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29NO7S/c1-5-30-21-13-16-11-12-24(32(26,27)18-9-7-17(28-3)8-10-18)20(15-23(25)29-4)19(16)14-22(21)31-6-2/h7-10,13-14,20H,5-6,11-12,15H2,1-4H3/t20-/m0/s1.

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

methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 463.55 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 92705030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).