4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide

C120H128F3N25O6S3 — CID 161404520

About 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide

4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide (PubChem CID 161404520) has the molecular formula C120H128F3N25O6S3 and a molecular weight of 2169.71 g/mol. Its IUPAC name is 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide.

Molecular Properties

• Compound Name: 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide
• PubChem CID: 161404520
• Molecular Formula: C120H128F3N25O6S3
• Molecular Weight: 2169.71 g/mol
• Exact Mass: 2167.96
• IUPAC Name: 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide
• SMILES: CC(C(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F)N(C)C.CC(CC(=O)Nc1ccc2cnccc2c1)C(N)c1cccs1.CC(CC(N=C(N)N)c1cccs1)C(=O)Nc1ccc2cnccc2c1.NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)c1cccs1.O=C(Nc1ccc2cnccc2c1)C(CN1CCNCC1)c1ccc(F)cc1.[H]/N=C(\N)N(C)CC(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F
• InChI: InChI=1S/C22H23FN4O.C22H24FN3O.C21H22FN5O.C19H21N5OS.C18H19N5OS.C18H19N3OS/c23-19-4-1-16(2-5-19)21(15-27-11-9-24-10-12-27)22(28)26-20-6-3-18-14-25-8-7-17(18)13-20;1-15(26(2)3)19(13-16-7-5-4-6-8-16)22(27)25-20-10-9-17-14-24-12-11-18(17)21(20)23;1-27(21(23)24)13-16(11-14-5-3-2-4-6-14)20(28)26-18-8-7-15-12-25-10-9-17(15)19(18)22;1-12(9-16(24-19(20)21)17-3-2-8-26-17)18(25)23-15-5-4-14-11-22-7-6-13(14)10-15;19-18(20)23-15(16-2-1-9-25-16)5-6-17(24)22-14-4-3-13-11-21-8-7-12(13)10-14;1-12(18(19)16-3-2-8-23-16)9-17(22)21-15-5-4-14-11-20-7-6-13(14)10-15/h1-8,13-14,21,24H,9-12,15H2,(H,26,28);4-12,14-15,19H,13H2,1-3H3,(H,25,27);2-10,12,16H,11,13H2,1H3,(H3,23,24)(H,26,28);2-8,10-12,16H,9H2,1H3,(H,23,25)(H4,20,21,24);1-4,7-11,15H,5-6H2,(H,22,24)(H4,19,20,23);2-8,10-12,18H,9,19H2,1H3,(H,21,22)
• InChIKey: VUQXWGUAJKAASL-UHFFFAOYSA-N
• XLogP: 20.39
• TPSA: 478.38 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2169.71
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide?

The IUPAC name of 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide (CID 161404520) is 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide.

What is the SMILES notation for 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide?

The canonical SMILES for 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide is CC(C(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F)N(C)C.CC(CC(=O)Nc1ccc2cnccc2c1)C(N)c1cccs1.CC(CC(N=C(N)N)c1cccs1)C(=O)Nc1ccc2cnccc2c1.NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)c1cccs1.O=C(Nc1ccc2cnccc2c1)C(CN1CCNCC1)c1ccc(F)cc1.[H]/N=C(\N)N(C)CC(Cc1ccccc1)C(=O)Nc1ccc2cnccc2c1F.

What is the InChIKey of 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide?

The InChIKey is VUQXWGUAJKAASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O.C22H24FN3O.C21H22FN5O.C19H21N5OS.C18H19N5OS.C18H19N3OS/c23-19-4-1-16(2-5-19)21(15-27-11-9-24-10-12-27)22(28)26-20-6-3-18-14-25-8-7-17(18)13-20;1-15(26(2)3)19(13-16-7-5-4-6-8-16)22(27)25-20-10-9-17-14-24-12-11-18(17)21(20)23;1-27(21(23)24)13-16(11-14-5-3-2-4-6-14)20(28)26-18-8-7-15-12-25-10-9-17(15)19(18)22;1-12(9-16(24-19(20)21)17-3-2-8-26-17)18(25)23-15-5-4-14-11-22-7-6-13(14)10-15;19-18(20)23-15(16-2-1-9-25-16)5-6-17(24)22-14-4-3-13-11-21-8-7-12(13)10-14;1-12(18(19)16-3-2-8-23-16)9-17(22)21-15-5-4-14-11-20-7-6-13(14)10-15/h1-8,13-14,21,24H,9-12,15H2,(H,26,28);4-12,14-15,19H,13H2,1-3H3,(H,25,27);2-10,12,16H,11,13H2,1H3,(H3,23,24)(H,26,28);2-8,10-12,16H,9H2,1H3,(H,23,25)(H4,20,21,24);1-4,7-11,15H,5-6H2,(H,22,24)(H4,19,20,23);2-8,10-12,18H,9,19H2,1H3,(H,21,22).

What are the key properties of 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide?

4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide has a molecular weight of 2169.71 g/mol, XLogP of 20.39, 34 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-isoquinolin-6-yl-3-methyl-4-thiophen-2-ylbutanamide;2-benzyl-3-[carbamimidoyl(methyl)amino]-N-(5-fluoroisoquinolin-6-yl)propanamide;2-benzyl-3-(dimethylamino)-N-(5-fluoroisoquinolin-6-yl)butanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-2-methyl-4-thiophen-2-ylbutanamide;4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide;2-(4-fluorophenyl)-N-isoquinolin-6-yl-3-piperazin-1-ylpropanamide is sourced from PubChem (CID 161404520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).