N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide

C36H46FN3O5S — CID 66703140

About N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide

N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide (PubChem CID 66703140) has the molecular formula C36H46FN3O5S and a molecular weight of 651.85 g/mol. Its IUPAC name is N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide
• PubChem CID: 66703140
• Molecular Formula: C36H46FN3O5S
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.31
• IUPAC Name: N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide
• SMILES: COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2COCC(=O)NCCC2CCC(C(c3cccc(F)c3)N(C)C)CC2)cc1
• InChI: InChI=1S/C36H46FN3O5S/c1-39(2)36(29-9-6-10-31(37)21-29)27-13-11-26(12-14-27)19-20-38-35(41)25-45-24-32-22-28-7-4-5-8-30(28)23-40(32)46(42,43)34-17-15-33(44-3)16-18-34/h4-10,15-18,21,26-27,32,36H,11-14,19-20,22-25H2,1-3H3,(H,38,41)
• InChIKey: VBVISHUVJGWSSC-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide?

The IUPAC name of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide (CID 66703140) is N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide.

What is the SMILES notation for N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide?

The canonical SMILES for N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide is COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2COCC(=O)NCCC2CCC(C(c3cccc(F)c3)N(C)C)CC2)cc1.

What is the InChIKey of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide?

The InChIKey is VBVISHUVJGWSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46FN3O5S/c1-39(2)36(29-9-6-10-31(37)21-29)27-13-11-26(12-14-27)19-20-38-35(41)25-45-24-32-22-28-7-4-5-8-30(28)23-40(32)46(42,43)34-17-15-33(44-3)16-18-34/h4-10,15-18,21,26-27,32,36H,11-14,19-20,22-25H2,1-3H3,(H,38,41).

What are the key properties of N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide?

N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide has a molecular weight of 651.85 g/mol, XLogP of 5.58, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]ethyl]-2-[[2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide is sourced from PubChem (CID 66703140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).