1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

C51H55F2N7O7S — CID 158284189

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 158284189) has the molecular formula C51H55F2N7O7S and a molecular weight of 948.11 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 158284189
• Molecular Formula: C51H55F2N7O7S
• Molecular Weight: 948.11 g/mol
• Exact Mass: 947.39
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCN(C)CC4)n3)CC2)cc1.NS(=O)(=O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H19F2N3O5S.C25H28N4O2.4H2/c27-26(28)35-20-10-7-17(14-21(20)36-26)25(11-12-25)24(32)31-22-13-16-3-1-2-4-19(16)23(30-22)15-5-8-18(9-6-15)37(29,33)34;1-28-13-15-29(16-14-28)23-21-6-4-3-5-18(21)17-22(26-23)27-24(30)25(11-12-25)19-7-9-20(31-2)10-8-19;;;;/h1-10,13-14H,11-12H2,(H2,29,33,34)(H,30,31,32);3-10,17H,11-16H2,1-2H3,(H,26,27,30);4*1H
• InChIKey: GKOOVZUMYQYTKD-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 178.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.11
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (CID 158284189) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCN(C)CC4)n3)CC2)cc1.NS(=O)(=O)c1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is GKOOVZUMYQYTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O5S.C25H28N4O2.4H2/c27-26(28)35-20-10-7-17(14-21(20)36-26)25(11-12-25)24(32)31-22-13-16-3-1-2-4-19(16)23(30-22)15-5-8-18(9-6-15)37(29,33)34;1-28-13-15-29(16-14-28)23-21-6-4-3-5-18(21)17-22(26-23)27-24(30)25(11-12-25)19-7-9-20(31-2)10-8-19;;;;/h1-10,13-14H,11-12H2,(H2,29,33,34)(H,30,31,32);3-10,17H,11-16H2,1-2H3,(H,26,27,30);4*1H.

What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 948.11 g/mol, XLogP of 9.19, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-(4-sulfamoylphenyl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 158284189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).