3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea

C105H109Cl4N15O10S4 — CID 167635314

About 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea (PubChem CID 167635314) has the molecular formula C105H109Cl4N15O10S4 and a molecular weight of 2011.20 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea
• PubChem CID: 167635314
• Molecular Formula: C105H109Cl4N15O10S4
• Molecular Weight: 2011.20 g/mol
• Exact Mass: 2007.61
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(C)c1ccc(OCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCN4CCOCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4cccc(N5CCNCC5)c4)s3)ccc12
• InChI: InChI=1S/C28H29ClN4O3S.2C27H27ClN4O2S.C23H26ClN3O3S/c1-17(2)32-28(35)33(3)20-6-8-21(9-7-20)36-16-26-23(29)15-25(37-26)24(34)11-5-18-4-10-22-19(14-18)12-13-31-27(22)30;28-23-16-25(24(33)8-2-18-1-7-22-19(15-18)9-10-31-27(22)29)35-26(23)17-34-21-5-3-20(4-6-21)32-13-11-30-12-14-32;28-23-16-25(24(33)7-5-18-4-6-22-19(14-18)8-9-31-27(22)29)35-26(23)17-34-21-3-1-2-20(15-21)32-12-10-30-11-13-32;24-19-14-21(31-22(19)15-30-12-9-27-7-10-29-11-8-27)20(28)4-2-16-1-3-18-17(13-16)5-6-26-23(18)25/h4,6-10,12-15,17H,5,11,16H2,1-3H3,(H2,30,31)(H,32,35);1,3-7,9-10,15-16,30H,2,8,11-14,17H2,(H2,29,31);1-4,6,8-9,14-16,30H,5,7,10-13,17H2,(H2,29,31);1,3,5-6,13-14H,2,4,7-12,15H2,(H2,25,26)
• InChIKey: OJUZKNCCARMOQM-UHFFFAOYSA-N
• XLogP: 21.35
• TPSA: 336.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 34
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2011.20
LogP ≤ 5	21.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea?

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea (CID 167635314) is 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea.

What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea?

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)c1ccc(OCc2sc(C(=O)CCc3ccc4c(N)nccc4c3)cc2Cl)cc1.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COCCN4CCOCC4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4ccc(N5CCNCC5)cc4)s3)ccc12.Nc1nccc2cc(CCC(=O)c3cc(Cl)c(COc4cccc(N5CCNCC5)c4)s3)ccc12.

What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea?

The InChIKey is OJUZKNCCARMOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3S.2C27H27ClN4O2S.C23H26ClN3O3S/c1-17(2)32-28(35)33(3)20-6-8-21(9-7-20)36-16-26-23(29)15-25(37-26)24(34)11-5-18-4-10-22-19(14-18)12-13-31-27(22)30;28-23-16-25(24(33)8-2-18-1-7-22-19(15-18)9-10-31-27(22)29)35-26(23)17-34-21-5-3-20(4-6-21)32-13-11-30-12-14-32;28-23-16-25(24(33)7-5-18-4-6-22-19(14-18)8-9-31-27(22)29)35-26(23)17-34-21-3-1-2-20(15-21)32-12-10-30-11-13-32;24-19-14-21(31-22(19)15-30-12-9-27-7-10-29-11-8-27)20(28)4-2-16-1-3-18-17(13-16)5-6-26-23(18)25/h4,6-10,12-15,17H,5,11,16H2,1-3H3,(H2,30,31)(H,32,35);1,3-7,9-10,15-16,30H,2,8,11-14,17H2,(H2,29,31);1-4,6,8-9,14-16,30H,5,7,10-13,17H2,(H2,29,31);1,3,5-6,13-14H,2,4,7-12,15H2,(H2,25,26).

What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea?

3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 2011.20 g/mol, XLogP of 21.35, 34 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-(2-morpholin-4-ylethoxymethyl)thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(3-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;3-(1-aminoisoquinolin-6-yl)-1-[4-chloro-5-[(4-piperazin-1-ylphenoxy)methyl]thiophen-2-yl]propan-1-one;1-[4-[[5-[3-(1-aminoisoquinolin-6-yl)propanoyl]-3-chlorothiophen-2-yl]methoxy]phenyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 167635314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).