3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid

C31H27F2N3O5 — CID 89483650

About 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid

3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid (PubChem CID 89483650) has the molecular formula C31H27F2N3O5 and a molecular weight of 559.57 g/mol. Its IUPAC name is 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid
• PubChem CID: 89483650
• Molecular Formula: C31H27F2N3O5
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.19
• IUPAC Name: 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid
• SMILES: CN(C)CCc1c(C(=O)O)cccc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc2ccccc12
• InChI: InChI=1S/C31H27F2N3O5/c1-36(2)15-12-21-22(8-5-9-23(21)28(37)38)27-20-7-4-3-6-18(20)16-26(34-27)35-29(39)30(13-14-30)19-10-11-24-25(17-19)41-31(32,33)40-24/h3-11,16-17H,12-15H2,1-2H3,(H,37,38)(H,34,35,39)
• InChIKey: AQPTYMZCPILPBZ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-2-[2-(dimethylamino)ethyl]benzoic acid?

The IUPAC name of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid (CID 89483650) is 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid.

What is the SMILES notation for 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid?

The canonical SMILES for 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid is CN(C)CCc1c(C(=O)O)cccc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc2ccccc12.

What is the InChIKey of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid?

The InChIKey is AQPTYMZCPILPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O5/c1-36(2)15-12-21-22(8-5-9-23(21)28(37)38)27-20-7-4-3-6-18(20)16-26(34-27)35-29(39)30(13-14-30)19-10-11-24-25(17-19)41-31(32,33)40-24/h3-11,16-17H,12-15H2,1-2H3,(H,37,38)(H,34,35,39).

What are the key properties of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid?

3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[2-(dimethylamino)ethyl]benzoic acid has a molecular weight of 559.57 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-[2-(dimethylamino)ethyl]benzoic acid is sourced from PubChem (CID 89483650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).