3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one

C93H110Cl4N16O6S4 — CID 167608128

IUPAC3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one
SMILESCN1CCC(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN1CCN(CCNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNC4CCOCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCCN4CCOCC4)s3)ccc12
InChIInChI=1S/C24H30ClN5OS.C24H29ClN4OS.C23H27ClN4O2S.C22H24ClN3O2S/c1-29-10-12-30(13-11-29)9-8-27-16-23-20(25)15-22(32-23)21(31)5-3-17-2-4-19-18(14-17)6-7-28-24(19)26;1-29-10-7-17(8-11-29)14-27-15-23-20(25)13-22(31-23)21(30)5-3-16-2-4-19-18(12-16)6-9-28-24(19)26;24-19-14-21(31-22(19)15-26-7-8-28-9-11-30-12-10-28)20(29)4-2-16-1-3-18-17(13-16)5-6-27-23(18)25;23-18-12-20(29-21(18)13-26-16-6-9-28-10-7-16)19(27)4-2-14-1-3-17-15(11-14)5-8-25-22(17)24/h2,4,6-7,14-15,27H,3,5,8-13,16H2,1H3,(H2,26,28);2,4,6,9,12-13,17,27H,3,5,7-8,10-11,14-15H2,1H3,(H2,26,28);1,3,5-6,13-14,26H,2,4,7-12,15H2,(H2,25,27);1,3,5,8,11-12,16,26H,2,4,6-7,9-10,13H2,(H2,24,25)
InChIKeyKQWSAIHPOPQIHA-UHFFFAOYSA-N
MW1818.09 g/mol
LogP16.85
Rot. Bonds33

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one (PubChem CID 167608128) has the molecular formula C93H110Cl4N16O6S4 and a molecular weight of 1818.09 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one
PubChem CID167608128
Molecular FormulaC93H110Cl4N16O6S4
Molecular Weight1818.09 g/mol
Exact Mass1814.64
IUPAC Name3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one
SMILESCN1CCC(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN1CCN(CCNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNC4CCOCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCCN4CCOCC4)s3)ccc12
InChIInChI=1S/C24H30ClN5OS.C24H29ClN4OS.C23H27ClN4O2S.C22H24ClN3O2S/c1-29-10-12-30(13-11-29)9-8-27-16-23-20(25)15-22(32-23)21(31)5-3-17-2-4-19-18(14-17)6-7-28-24(19)26;1-29-10-7-17(8-11-29)14-27-15-23-20(25)13-22(31-23)21(30)5-3-16-2-4-19-18(12-16)6-9-28-24(19)26;24-19-14-21(31-22(19)15-26-7-8-28-9-11-30-12-10-28)20(29)4-2-16-1-3-18-17(13-16)5-6-27-23(18)25;23-18-12-20(29-21(18)13-26-16-6-9-28-10-7-16)19(27)4-2-14-1-3-17-15(11-14)5-8-25-22(17)24/h2,4,6-7,14-15,27H,3,5,8-13,16H2,1H3,(H2,26,28);2,4,6,9,12-13,17,27H,3,5,7-8,10-11,14-15H2,1H3,(H2,26,28);1,3,5-6,13-14,26H,2,4,7-12,15H2,(H2,25,27);1,3,5,8,11-12,16,26H,2,4,6-7,9-10,13H2,(H2,24,25)
InChIKeyKQWSAIHPOPQIHA-UHFFFAOYSA-N
XLogP16.85
TPSA303.46 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001818.09
LogP ≤ 516.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one?
The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one (CID 167608128) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one.
What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one?
The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one is CN1CCC(CNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.CN1CCN(CCNCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)CC1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNC4CCOCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(CNCCN4CCOCC4)s3)ccc12.
What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one?
The InChIKey is KQWSAIHPOPQIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5OS.C24H29ClN4OS.C23H27ClN4O2S.C22H24ClN3O2S/c1-29-10-12-30(13-11-29)9-8-27-16-23-20(25)15-22(32-23)21(31)5-3-17-2-4-19-18(14-17)6-7-28-24(19)26;1-29-10-7-17(8-11-29)14-27-15-23-20(25)13-22(31-23)21(30)5-3-16-2-4-19-18(12-16)6-9-28-24(19)26;24-19-14-21(31-22(19)15-26-7-8-28-9-11-30-12-10-28)20(29)4-2-16-1-3-18-17(13-16)5-6-27-23(18)25;23-18-12-20(29-21(18)13-26-16-6-9-28-10-7-16)19(27)4-2-14-1-3-17-15(11-14)5-8-25-22(17)24/h2,4,6-7,14-15,27H,3,5,8-13,16H2,1H3,(H2,26,28);2,4,6,9,12-13,17,27H,3,5,7-8,10-11,14-15H2,1H3,(H2,26,28);1,3,5-6,13-14,26H,2,4,7-12,15H2,(H2,25,27);1,3,5,8,11-12,16,26H,2,4,6-7,9-10,13H2,(H2,24,25).
What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one?
3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one has a molecular weight of 1818.09 g/mol, XLogP of 16.85, 33 rotatable bonds, 8 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-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(2-morpholin-4-ylethylamino)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(oxan-4-ylamino)methyl]thiophen-2-yl]propan-1-one is sourced from PubChem (CID 167608128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).