1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

C125H117F5N24O26S10 — CID 157261905

About 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea

1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (PubChem CID 157261905) has the molecular formula C125H117F5N24O26S10 and a molecular weight of 2787.11 g/mol. Its IUPAC name is 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.

Molecular Properties

• Compound Name: 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
• PubChem CID: 157261905
• Molecular Formula: C125H117F5N24O26S10
• Molecular Weight: 2787.11 g/mol
• Exact Mass: 2784.57
• IUPAC Name: 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea
• SMILES: CN1CCN=C1c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)c(F)c1)NS(=O)(=O)c1cccs1
• InChI: InChI=1S/C27H28FN5O5S2.C26H26FN5O6S2.C26H26FN5O5S2.C24H20FN5O5S2.C22H17FN4O5S2/c28-22-17-20(30-27(36)31-40(37,38)25-5-4-14-39-25)7-9-23(22)33-24(34)16-18-15-19(6-8-21(18)26(33)35)29-10-13-32-11-2-1-3-12-32;27-21-16-19(29-26(35)30-40(36,37)24-2-1-13-39-24)4-6-22(21)32-23(33)15-17-14-18(3-5-20(17)25(32)34)28-7-8-31-9-11-38-12-10-31;27-21-16-19(29-26(35)30-39(36,37)24-4-3-13-38-24)6-8-22(21)32-23(33)15-17-14-18(5-7-20(17)25(32)34)28-9-12-31-10-1-2-11-31;1-29-9-8-26-22(29)14-4-6-17-15(11-14)12-20(31)30(23(17)32)19-7-5-16(13-18(19)25)27-24(33)28-37(34,35)21-3-2-10-36-21;23-16-11-14(25-22(30)26-34(31,32)20-2-1-7-33-20)3-4-18(16)27-19(28)10-13-9-17-12(5-6-24-17)8-15(13)21(27)29/h4-9,14-15,17,29H,1-3,10-13,16H2,(H2,30,31,36);1-6,13-14,16,28H,7-12,15H2,(H2,29,30,35);3-8,13-14,16,28H,1-2,9-12,15H2,(H2,29,30,35);2-7,10-11,13H,8-9,12H2,1H3,(H2,27,28,33);1-4,7-9,11,24H,5-6,10H2,(H2,25,26,30)
• InChIKey: AXOFCYAQSLZQCA-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 645.92 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 33
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2787.11
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The IUPAC name of 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea (CID 157261905) is 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea.

What is the SMILES notation for 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The canonical SMILES for 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is CN1CCN=C1c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3cccs3)cc1F)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCOCC4)ccc3C2=O)c(F)c1)NS(=O)(=O)c1cccs1.O=C(Nc1ccc(N2C(=O)Cc3cc4c(cc3C2=O)CCN4)c(F)c1)NS(=O)(=O)c1cccs1.

What is the InChIKey of 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

The InChIKey is AXOFCYAQSLZQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5S2.C26H26FN5O6S2.C26H26FN5O5S2.C24H20FN5O5S2.C22H17FN4O5S2/c28-22-17-20(30-27(36)31-40(37,38)25-5-4-14-39-25)7-9-23(22)33-24(34)16-18-15-19(6-8-21(18)26(33)35)29-10-13-32-11-2-1-3-12-32;27-21-16-19(29-26(35)30-40(36,37)24-2-1-13-39-24)4-6-22(21)32-23(33)15-17-14-18(3-5-20(17)25(32)34)28-7-8-31-9-11-38-12-10-31;27-21-16-19(29-26(35)30-39(36,37)24-4-3-13-38-24)6-8-22(21)32-23(33)15-17-14-18(5-7-20(17)25(32)34)28-9-12-31-10-1-2-11-31;1-29-9-8-26-22(29)14-4-6-17-15(11-14)12-20(31)30(23(17)32)19-7-5-16(13-18(19)25)27-24(33)28-37(34,35)21-3-2-10-36-21;23-16-11-14(25-22(30)26-34(31,32)20-2-1-7-33-20)3-4-18(16)27-19(28)10-13-9-17-12(5-6-24-17)8-15(13)21(27)29/h4-9,14-15,17,29H,1-3,10-13,16H2,(H2,30,31,36);1-6,13-14,16,28H,7-12,15H2,(H2,29,30,35);3-8,13-14,16,28H,1-2,9-12,15H2,(H2,29,30,35);2-7,10-11,13H,8-9,12H2,1H3,(H2,27,28,33);1-4,7-9,11,24H,5-6,10H2,(H2,25,26,30).

What are the key properties of 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea?

1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea has a molecular weight of 2787.11 g/mol, XLogP of 16.45, 33 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1,3-dioxo-6-(2-piperidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[4-(5,7-dioxo-1,2,3,8-tetrahydropyrrolo[2,3-g]isoquinolin-6-yl)-3-fluorophenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(1-methyl-4,5-dihydroimidazol-2-yl)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea;1-[3-fluoro-4-[6-(2-morpholin-4-ylethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]-3-thiophen-2-ylsulfonylurea is sourced from PubChem (CID 157261905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).