3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride

C121H104Cl3F8N11O20 — CID 159935672

About 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride

3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride (PubChem CID 159935672) has the molecular formula C121H104Cl3F8N11O20 and a molecular weight of 2290.56 g/mol. Its IUPAC name is 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride
• PubChem CID: 159935672
• Molecular Formula: C121H104Cl3F8N11O20
• Molecular Weight: 2290.56 g/mol
• Exact Mass: 2287.64
• IUPAC Name: 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride
• SMILES: CN(C)CCO.CN(C)CCOC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.C[N+](C)(C)CCOC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.Cl.O=C(Cl)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.O=C(O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.[Cl-]
• InChI: InChI=1S/C32H29F2N3O5.C31H27F2N3O5.C27H17ClF2N2O4.C27H18F2N2O5.C4H11NO.2ClH/c1-37(2,3)15-16-40-29(38)22-9-6-8-21(17-22)28-24-10-5-4-7-20(24)18-27(35-28)36-30(39)31(13-14-31)23-11-12-25-26(19-23)42-32(33,34)41-25;1-36(2)14-15-39-28(37)21-8-5-7-20(16-21)27-23-9-4-3-6-19(23)17-26(34-27)35-29(38)30(12-13-30)22-10-11-24-25(18-22)41-31(32,33)40-24;28-24(33)17-6-3-5-16(12-17)23-19-7-2-1-4-15(19)13-22(31-23)32-25(34)26(10-11-26)18-8-9-20-21(14-18)36-27(29,30)35-20;28-27(29)35-20-9-8-18(14-21(20)36-27)26(10-11-26)25(34)31-22-13-15-4-1-2-7-19(15)23(30-22)16-5-3-6-17(12-16)24(32)33;1-5(2)3-4-6;;/h4-12,17-19H,13-16H2,1-3H3;3-11,16-18H,12-15H2,1-2H3,(H,34,35,38);1-9,12-14H,10-11H2,(H,31,32,34);1-9,12-14H,10-11H2,(H,32,33)(H,30,31,34);6H,3-4H2,1-2H3;2*1H
• InChIKey: ZXAPLXGULWOICQ-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 375.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2290.56
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride?

The IUPAC name of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride (CID 159935672) is 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride.

What is the SMILES notation for 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride?

The canonical SMILES for 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride is CN(C)CCO.CN(C)CCOC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.C[N+](C)(C)CCOC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.Cl.O=C(Cl)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.O=C(O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.[Cl-].

What is the InChIKey of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride?

The InChIKey is ZXAPLXGULWOICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N3O5.C31H27F2N3O5.C27H17ClF2N2O4.C27H18F2N2O5.C4H11NO.2ClH/c1-37(2,3)15-16-40-29(38)22-9-6-8-21(17-22)28-24-10-5-4-7-20(24)18-27(35-28)36-30(39)31(13-14-31)23-11-12-25-26(19-23)42-32(33,34)41-25;1-36(2)14-15-39-28(37)21-8-5-7-20(16-21)27-23-9-4-3-6-19(23)17-26(34-27)35-29(38)30(12-13-30)22-10-11-24-25(18-22)41-31(32,33)40-24;28-24(33)17-6-3-5-16(12-17)23-19-7-2-1-4-15(19)13-22(31-23)32-25(34)26(10-11-26)18-8-9-20-21(14-18)36-27(29,30)35-20;28-27(29)35-20-9-8-18(14-21(20)36-27)26(10-11-26)25(34)31-22-13-15-4-1-2-7-19(15)23(30-22)16-5-3-6-17(12-16)24(32)33;1-5(2)3-4-6;;/h4-12,17-19H,13-16H2,1-3H3;3-11,16-18H,12-15H2,1-2H3,(H,34,35,38);1-9,12-14H,10-11H2,(H,31,32,34);1-9,12-14H,10-11H2,(H,32,33)(H,30,31,34);6H,3-4H2,1-2H3;2*1H.

What are the key properties of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride?

3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride has a molecular weight of 2290.56 g/mol, XLogP of 20.20, 28 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoic acid;3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl chloride;2-[3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoyl]oxyethyl-trimethylazanium;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;chloride;hydrochloride is sourced from PubChem (CID 159935672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).