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

C31H27F2N3O5 — CID 89483649

IUPAC3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[1-(dimethylamino)ethyl]benzoic acid
SMILESCC(c1c(C(=O)O)cccc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc2ccccc12)N(C)C
InChIInChI=1S/C31H27F2N3O5/c1-17(36(2)3)26-21(9-6-10-22(26)28(37)38)27-20-8-5-4-7-18(20)15-25(34-27)35-29(39)30(13-14-30)19-11-12-23-24(16-19)41-31(32,33)40-23/h4-12,15-17H,13-14H2,1-3H3,(H,37,38)(H,34,35,39)
InChIKeySSCATVAWTWGARH-UHFFFAOYSA-N
MW559.57 g/mol
LogP6.21
Rot. Bonds7

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

3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[1-(dimethylamino)ethyl]benzoic acid (PubChem CID 89483649) 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-[1-(dimethylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[1-(dimethylamino)ethyl]benzoic acid
PubChem CID89483649
Molecular FormulaC31H27F2N3O5
Molecular Weight559.57 g/mol
Exact Mass559.19
IUPAC Name3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[1-(dimethylamino)ethyl]benzoic acid
SMILESCC(c1c(C(=O)O)cccc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc2ccccc12)N(C)C
InChIInChI=1S/C31H27F2N3O5/c1-17(36(2)3)26-21(9-6-10-22(26)28(37)38)27-20-8-5-4-7-18(20)15-25(34-27)35-29(39)30(13-14-30)19-11-12-23-24(16-19)41-31(32,33)40-23/h4-12,15-17H,13-14H2,1-3H3,(H,37,38)(H,34,35,39)
InChIKeySSCATVAWTWGARH-UHFFFAOYSA-N
XLogP6.21
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[1-(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-[1-(dimethylamino)ethyl]benzoic acid (CID 89483649) is 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[1-(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-[1-(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-[1-(dimethylamino)ethyl]benzoic acid is CC(c1c(C(=O)O)cccc1-c1nc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc2ccccc12)N(C)C.
What is the InChIKey of 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[1-(dimethylamino)ethyl]benzoic acid?
The InChIKey is SSCATVAWTWGARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O5/c1-17(36(2)3)26-21(9-6-10-22(26)28(37)38)27-20-8-5-4-7-18(20)15-25(34-27)35-29(39)30(13-14-30)19-11-12-23-24(16-19)41-31(32,33)40-23/h4-12,15-17H,13-14H2,1-3H3,(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-[1-(dimethylamino)ethyl]benzoic acid?
3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]-2-[1-(dimethylamino)ethyl]benzoic acid has a molecular weight of 559.57 g/mol, XLogP of 6.21, 7 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-[1-(dimethylamino)ethyl]benzoic acid is sourced from PubChem (CID 89483649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).