3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;1-(4-methoxyphenyl)-N-[1-(3-oxopiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-phenylpiperidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

C82H84F2N10O9 — CID 159005662

About 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;1-(4-methoxyphenyl)-N-[1-(3-oxopiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-phenylpiperidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen

3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;1-(4-methoxyphenyl)-N-[1-(3-oxopiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-phenylpiperidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 159005662) has the molecular formula C82H84F2N10O9 and a molecular weight of 1391.63 g/mol. Its IUPAC name is 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;1-(4-methoxyphenyl)-N-[1-(3-oxopiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-phenylpiperidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;1-(4-methoxyphenyl)-N-[1-(3-oxopiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-phenylpiperidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
• PubChem CID: 159005662
• Molecular Formula: C82H84F2N10O9
• Molecular Weight: 1391.63 g/mol
• Exact Mass: 1390.64
• IUPAC Name: 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;1-(4-methoxyphenyl)-N-[1-(3-oxopiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-phenylpiperidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen
• SMILES: COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCC(c5ccccc5)CC4)n3)CC2)cc1.COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCNC(=O)C4)n3)CC2)cc1.NC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C31H31N3O2.C27H19F2N3O4.C24H24N4O3.5H2/c1-36-26-13-11-25(12-14-26)31(17-18-31)30(35)33-28-21-24-9-5-6-10-27(24)29(32-28)34-19-15-23(16-20-34)22-7-3-2-4-8-22;28-27(29)35-20-9-8-18(14-21(20)36-27)26(10-11-26)25(34)32-22-13-15-4-1-2-7-19(15)23(31-22)16-5-3-6-17(12-16)24(30)33;1-31-18-8-6-17(7-9-18)24(10-11-24)23(30)27-20-14-16-4-2-3-5-19(16)22(26-20)28-13-12-25-21(29)15-28;;;;;/h2-14,21,23H,15-20H2,1H3,(H,32,33,35);1-9,12-14H,10-11H2,(H2,30,33)(H,31,32,34);2-9,14H,10-13,15H2,1H3,(H,25,29)(H,26,27,30);5*1H
• InChIKey: JRWRJTAZVZLCFY-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 241.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.63
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;1-(4-methoxyphenyl)-N-[1-(3-oxopiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-phenylpiperidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen (CID 159005662) is 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;1-(4-methoxyphenyl)-N-[1-(3-oxopiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-phenylpiperidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen.

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

The canonical SMILES for 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;1-(4-methoxyphenyl)-N-[1-(3-oxopiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-phenylpiperidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCC(c5ccccc5)CC4)n3)CC2)cc1.COc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCNC(=O)C4)n3)CC2)cc1.NC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.[H][H].[H][H].[H][H].[H][H].[H][H].

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

The InChIKey is JRWRJTAZVZLCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2.C27H19F2N3O4.C24H24N4O3.5H2/c1-36-26-13-11-25(12-14-26)31(17-18-31)30(35)33-28-21-24-9-5-6-10-27(24)29(32-28)34-19-15-23(16-20-34)22-7-3-2-4-8-22;28-27(29)35-20-9-8-18(14-21(20)36-27)26(10-11-26)25(34)32-22-13-15-4-1-2-7-19(15)23(31-22)16-5-3-6-17(12-16)24(30)33;1-31-18-8-6-17(7-9-18)24(10-11-24)23(30)27-20-14-16-4-2-3-5-19(16)22(26-20)28-13-12-25-21(29)15-28;;;;;/h2-14,21,23H,15-20H2,1H3,(H,32,33,35);1-9,12-14H,10-11H2,(H2,30,33)(H,31,32,34);2-9,14H,10-13,15H2,1H3,(H,25,29)(H,26,27,30);5*1H.

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

3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;1-(4-methoxyphenyl)-N-[1-(3-oxopiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-phenylpiperidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 1391.63 g/mol, XLogP of 15.37, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzamide;1-(4-methoxyphenyl)-N-[1-(3-oxopiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;1-(4-methoxyphenyl)-N-[1-(4-phenylpiperidin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159005662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).