3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide

C101H111Cl4N19O6S4 — CID 167673172

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide (PubChem CID 167673172) has the molecular formula C101H111Cl4N19O6S4 and a molecular weight of 1957.21 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide
• PubChem CID: 167673172
• Molecular Formula: C101H111Cl4N19O6S4
• Molecular Weight: 1957.21 g/mol
• Exact Mass: 1953.66
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(NCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)c1.CN(C)CCCOc1cccc(CCCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1.CN1C(C)(C)CC(NCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)CC1(C)C.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCCn4cncn4)s3)ccc12
• InChI: InChI=1S/C29H33ClN4O2S.C26H34ClN5OS.C25H23ClN4O2S.C21H21ClN6OS/c1-34(2)14-5-15-36-23-8-3-6-20(17-23)7-4-9-26-25(30)18-27(37-26)29(35)33-19-21-10-11-24-22(16-21)12-13-32-28(24)31;1-25(2)12-18(13-26(3,4)32(25)5)30-15-22-20(27)11-21(34-22)24(33)31-14-16-6-7-19-17(10-16)8-9-29-23(19)28;1-15(31)30-19-4-2-3-18(12-19)29-14-24-21(26)13-23(33-24)22(32)8-6-16-5-7-20-17(11-16)9-10-28-25(20)27;22-17-10-19(30-20(17)11-24-7-8-28-13-25-12-27-28)18(29)4-2-14-1-3-16-15(9-14)5-6-26-21(16)23/h3,6,8,10-13,16-18H,4-5,7,9,14-15,19H2,1-2H3,(H2,31,32)(H,33,35);6-11,18,30H,12-15H2,1-5H3,(H2,28,29)(H,31,33);2-5,7,9-13,29H,6,8,14H2,1H3,(H2,27,28)(H,30,31);1,3,5-6,9-10,12-13,24H,2,4,7-8,11H2,(H2,23,26)
• InChIKey: UKSQQWDPCNUVPW-UHFFFAOYSA-N
• XLogP: 20.82
• TPSA: 359.59 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1957.21
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide?

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide (CID 167673172) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide.

What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide?

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide is CC(=O)Nc1cccc(NCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)c1.CN(C)CCCOc1cccc(CCCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1.CN1C(C)(C)CC(NCc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)CC1(C)C.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCCn4cncn4)s3)ccc12.

What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide?

The InChIKey is UKSQQWDPCNUVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2S.C26H34ClN5OS.C25H23ClN4O2S.C21H21ClN6OS/c1-34(2)14-5-15-36-23-8-3-6-20(17-23)7-4-9-26-25(30)18-27(37-26)29(35)33-19-21-10-11-24-22(16-21)12-13-32-28(24)31;1-25(2)12-18(13-26(3,4)32(25)5)30-15-22-20(27)11-21(34-22)24(33)31-14-16-6-7-19-17(10-16)8-9-29-23(19)28;1-15(31)30-19-4-2-3-18(12-19)29-14-24-21(26)13-23(33-24)22(32)8-6-16-5-7-20-17(11-16)9-10-28-25(20)27;22-17-10-19(30-20(17)11-24-7-8-28-13-25-12-27-28)18(29)4-2-14-1-3-16-15(9-14)5-6-26-21(16)23/h3,6,8,10-13,16-18H,4-5,7,9,14-15,19H2,1-2H3,(H2,31,32)(H,33,35);6-11,18,30H,12-15H2,1-5H3,(H2,28,29)(H,31,33);2-5,7,9-13,29H,6,8,14H2,1H3,(H2,27,28)(H,30,31);1,3,5-6,9-10,12-13,24H,2,4,7-8,11H2,(H2,23,26).

What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide?

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide has a molecular weight of 1957.21 g/mol, XLogP of 20.82, 35 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(1,2,4-triazol-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[3-[3-[3-(dimethylamino)propoxy]phenyl]propyl]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]methyl]thiophene-2-carboxamide;N-[3-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methylamino]phenyl]acetamide is sourced from PubChem (CID 167673172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).