N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

C84H76F6N10O12S — CID 159012301

About N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159012301) has the molecular formula C84H76F6N10O12S and a molecular weight of 1563.64 g/mol. Its IUPAC name is N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 159012301
• Molecular Formula: C84H76F6N10O12S
• Molecular Weight: 1563.64 g/mol
• Exact Mass: 1562.53
• IUPAC Name: N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: CC(=O)NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.CS(=O)(=O)NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(Nc1cc2ccccc2c(-c2ccc3[nH]ncc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C29H23F2N3O4.C28H23F2N3O5S.C27H18F2N4O3.6H2/c1-17(35)32-16-18-6-8-19(9-7-18)26-22-5-3-2-4-20(22)14-25(33-26)34-27(36)28(12-13-28)21-10-11-23-24(15-21)38-29(30,31)37-23;1-39(35,36)31-16-17-6-8-18(9-7-17)25-21-5-3-2-4-19(21)14-24(32-25)33-26(34)27(12-13-27)20-10-11-22-23(15-20)38-28(29,30)37-22;28-27(29)35-21-8-6-18(13-22(21)36-27)26(9-10-26)25(34)32-23-12-15-3-1-2-4-19(15)24(31-23)16-5-7-20-17(11-16)14-30-33-20;;;;;;/h2-11,14-15H,12-13,16H2,1H3,(H,32,35)(H,33,34,36);2-11,14-15,31H,12-13,16H2,1H3,(H,32,33,34);1-8,11-14H,9-10H2,(H,30,33)(H,31,32,34);6*1H
• InChIKey: JSQKWUDNYLTYOX-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 285.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1563.64
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (CID 159012301) is N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

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

The canonical SMILES for N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is CC(=O)NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.CS(=O)(=O)NCc1ccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)cc1.O=C(Nc1cc2ccccc2c(-c2ccc3[nH]ncc3c2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen?

The InChIKey is JSQKWUDNYLTYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O4.C28H23F2N3O5S.C27H18F2N4O3.6H2/c1-17(35)32-16-18-6-8-19(9-7-18)26-22-5-3-2-4-20(22)14-25(33-26)34-27(36)28(12-13-28)21-10-11-23-24(15-21)38-29(30,31)37-23;1-39(35,36)31-16-17-6-8-18(9-7-17)25-21-5-3-2-4-19(21)14-24(32-25)33-26(34)27(12-13-27)20-10-11-22-23(15-20)38-28(29,30)37-22;28-27(29)35-21-8-6-18(13-22(21)36-27)26(9-10-26)25(34)32-23-12-15-3-1-2-4-19(15)24(31-23)16-5-7-20-17(11-16)14-30-33-20;;;;;;/h2-11,14-15H,12-13,16H2,1H3,(H,32,35)(H,33,34,36);2-11,14-15,31H,12-13,16H2,1H3,(H,32,33,34);1-8,11-14H,9-10H2,(H,30,33)(H,31,32,34);6*1H.

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

N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 1563.64 g/mol, XLogP of 17.72, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(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-(1H-indazol-5-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[4-(methanesulfonamidomethyl)phenyl]isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159012301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).