2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen

C31H29F2N3O5 — CID 157086097

IUPAC2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen
SMILESCN(C)CCOC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.[H][H]
InChIInChI=1S/C31H27F2N3O5.H2/c1-36(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;/h3-11,16-18H,12-15H2,1-2H3,(H,34,35,38);1H
InChIKeyAECJAFDCKBUCPE-UHFFFAOYSA-N
MW561.59 g/mol
LogP5.86
Rot. Bonds8

About 2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen

2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen (PubChem CID 157086097) has the molecular formula C31H29F2N3O5 and a molecular weight of 561.59 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen
PubChem CID157086097
Molecular FormulaC31H29F2N3O5
Molecular Weight561.59 g/mol
Exact Mass561.21
IUPAC Name2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen
SMILESCN(C)CCOC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.[H][H]
InChIInChI=1S/C31H27F2N3O5.H2/c1-36(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;/h3-11,16-18H,12-15H2,1-2H3,(H,34,35,38);1H
InChIKeyAECJAFDCKBUCPE-UHFFFAOYSA-N
XLogP5.86
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen?
The IUPAC name of 2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen (CID 157086097) is 2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen.
What is the SMILES notation for 2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen?
The canonical SMILES for 2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen is CN(C)CCOC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)cc3ccccc23)c1.[H][H].
What is the InChIKey of 2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen?
The InChIKey is AECJAFDCKBUCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O5.H2/c1-36(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;/h3-11,16-18H,12-15H2,1-2H3,(H,34,35,38);1H.
What are the key properties of 2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen?
2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen has a molecular weight of 561.59 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 3-[3-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]isoquinolin-1-yl]benzoate;molecular hydrogen is sourced from PubChem (CID 157086097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).