ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate

C24H31Cl2N2O6PS — CID 70906015

About ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate

ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate (PubChem CID 70906015) has the molecular formula C24H31Cl2N2O6PS and a molecular weight of 577.47 g/mol. Its IUPAC name is ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate
• PubChem CID: 70906015
• Molecular Formula: C24H31Cl2N2O6PS
• Molecular Weight: 577.47 g/mol
• Exact Mass: 576.10
• IUPAC Name: ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate
• SMILES: CCOC(=O)CN(CP(C)(=O)OCC)S(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C24H31Cl2N2O6PS/c1-5-33-24(29)15-28(16-35(4,30)34-6-2)36(31,32)19-9-7-8-17(10-19)21-13-27(3)14-22-20(21)11-18(25)12-23(22)26/h7-12,21H,5-6,13-16H2,1-4H3
• InChIKey: MYZULNXUBSZRJA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate?

The IUPAC name of ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate (CID 70906015) is ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate?

The canonical SMILES for ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate is CCOC(=O)CN(CP(C)(=O)OCC)S(=O)(=O)c1cccc(C2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

What is the InChIKey of ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate?

The InChIKey is MYZULNXUBSZRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N2O6PS/c1-5-33-24(29)15-28(16-35(4,30)34-6-2)36(31,32)19-9-7-8-17(10-19)21-13-27(3)14-22-20(21)11-18(25)12-23(22)26/h7-12,21H,5-6,13-16H2,1-4H3.

What are the key properties of ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate?

ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate has a molecular weight of 577.47 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonyl-[[ethoxy(methyl)phosphoryl]methyl]amino]acetate is sourced from PubChem (CID 70906015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).