N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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

C80H82F4N10O11S — CID 158890179

About N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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

N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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 158890179) has the molecular formula C80H82F4N10O11S and a molecular weight of 1467.65 g/mol. Its IUPAC name is N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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: N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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: 158890179
• Molecular Formula: C80H82F4N10O11S
• Molecular Weight: 1467.65 g/mol
• Exact Mass: 1466.58
• IUPAC Name: N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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: CC(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.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].[H][H].[H][H]
• InChI: InChI=1S/C29H23F2N3O4.C26H19F2N3O5S.C25H28N4O2.6H2/c1-17(35)32-16-18-5-4-7-20(13-18)26-22-8-3-2-6-19(22)14-25(33-26)34-27(36)28(11-12-28)21-9-10-23-24(15-21)38-29(30,31)37-23;27-26(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;;;;;;/h2-10,13-15H,11-12,16H2,1H3,(H,32,35)(H,33,34,36);1-10,13-14H,11-12H2,(H2,29,33,34)(H,30,31,32);3-10,17H,11-16H2,1-2H3,(H,26,27,30);6*1H
• InChIKey: JECZYPGMUSNHKO-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 267.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1467.65
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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 N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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 158890179) is N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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 N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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 N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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 CC(=O)NCc1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.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].[H][H].[H][H].

What is the InChIKey of N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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 JECZYPGMUSNHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O4.C26H19F2N3O5S.C25H28N4O2.6H2/c1-17(35)32-16-18-5-4-7-20(13-18)26-22-8-3-2-6-19(22)14-25(33-26)34-27(36)28(11-12-28)21-9-10-23-24(15-21)38-29(30,31)37-23;27-26(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;;;;;;/h2-10,13-15H,11-12,16H2,1H3,(H,32,35)(H,33,34,36);1-10,13-14H,11-12H2,(H2,29,33,34)(H,30,31,32);3-10,17H,11-16H2,1-2H3,(H,26,27,30);6*1H.

What are the key properties of N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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?

N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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 1467.65 g/mol, XLogP of 15.21, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(acetamidomethyl)phenyl]isoquinolin-3-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;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 158890179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).