3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide

C105H121Cl4N17O6S4 — CID 167567463

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide (PubChem CID 167567463) has the molecular formula C105H121Cl4N17O6S4 and a molecular weight of 1987.32 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide
• PubChem CID: 167567463
• Molecular Formula: C105H121Cl4N17O6S4
• Molecular Weight: 1987.32 g/mol
• Exact Mass: 1983.73
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide
• SMILES: CN(C)CCCOc1cccc(CN(C)Cc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1.CN(Cc1sc(C(=O)CCc2ccc3c(N)nccc3c2)cc1Cl)C1CCOCC1.CN(Cc1sc(C(=O)CCc2ccc3c(N)nccc3c2)cc1Cl)CC1CCN(c2ccncc2)CC1.CN1CCC(N(C)Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1
• InChI: InChI=1S/C29H34ClN5O2S.C29H32ClN5OS.C24H29ClN4OS.C23H26ClN3O2S/c1-34(2)12-5-13-37-23-7-4-6-21(15-23)18-35(3)19-27-25(30)16-26(38-27)29(36)33-17-20-8-9-24-22(14-20)10-11-32-28(24)31;1-34(18-21-9-14-35(15-10-21)23-7-11-32-12-8-23)19-28-25(30)17-27(37-28)26(36)5-3-20-2-4-24-22(16-20)6-13-33-29(24)31;1-28-11-8-18(9-12-28)29(2)15-23-20(25)14-22(31-23)21(30)6-4-16-3-5-19-17(13-16)7-10-27-24(19)26;1-27(17-7-10-29-11-8-17)14-22-19(24)13-21(30-22)20(28)5-3-15-2-4-18-16(12-15)6-9-26-23(18)25/h4,6-11,14-16H,5,12-13,17-19H2,1-3H3,(H2,31,32)(H,33,36);2,4,6-8,11-13,16-17,21H,3,5,9-10,14-15,18-19H2,1H3,(H2,31,33);3,5,7,10,13-14,18H,4,6,8-9,11-12,15H2,1-2H3,(H2,26,27);2,4,6,9,12-13,17H,3,5,7-8,10-11,14H2,1H3,(H2,25,26)
• InChIKey: FLVWNJYHGQDQTD-UHFFFAOYSA-N
• XLogP: 21.35
• TPSA: 289.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1987.32
LogP ≤ 5	21.35
H-Bond Donors ≤ 5	5
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-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide?

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide (CID 167567463) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide?

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide is CN(C)CCCOc1cccc(CN(C)Cc2sc(C(=O)NCc3ccc4c(N)nccc4c3)cc2Cl)c1.CN(Cc1sc(C(=O)CCc2ccc3c(N)nccc3c2)cc1Cl)C1CCOCC1.CN(Cc1sc(C(=O)CCc2ccc3c(N)nccc3c2)cc1Cl)CC1CCN(c2ccncc2)CC1.CN1CCC(N(C)Cc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.

What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide?

The InChIKey is FLVWNJYHGQDQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O2S.C29H32ClN5OS.C24H29ClN4OS.C23H26ClN3O2S/c1-34(2)12-5-13-37-23-7-4-6-21(15-23)18-35(3)19-27-25(30)16-26(38-27)29(36)33-17-20-8-9-24-22(14-20)10-11-32-28(24)31;1-34(18-21-9-14-35(15-10-21)23-7-11-32-12-8-23)19-28-25(30)17-27(37-28)26(36)5-3-20-2-4-24-22(16-20)6-13-33-29(24)31;1-28-11-8-18(9-12-28)29(2)15-23-20(25)14-22(31-23)21(30)6-4-16-3-5-19-17(13-16)7-10-27-24(19)26;1-27(17-7-10-29-11-8-17)14-22-19(24)13-21(30-22)20(28)5-3-15-2-4-18-16(12-15)6-9-26-23(18)25/h4,6-11,14-16H,5,12-13,17-19H2,1-3H3,(H2,31,32)(H,33,36);2,4,6-8,11-13,16-17,21H,3,5,9-10,14-15,18-19H2,1H3,(H2,31,33);3,5,7,10,13-14,18H,4,6,8-9,11-12,15H2,1-2H3,(H2,26,27);2,4,6,9,12-13,17H,3,5,7-8,10-11,14H2,1H3,(H2,25,26).

What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide?

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide has a molecular weight of 1987.32 g/mol, XLogP of 21.35, 35 rotatable bonds, 5 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-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl(oxan-4-yl)amino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[methyl-[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino]methyl]thiophen-2-yl]propan-1-one;N-[(1-aminoisoquinolin-6-yl)methyl]-4-chloro-5-[[[3-[3-(dimethylamino)propoxy]phenyl]methyl-methylamino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 167567463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).