[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate

C22H21NO4 — CID 166360266

IUPAC[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)OC(=O)CCc1cccc2cnccc12
InChIInChI=1S/C22H21NO4/c1-15(11-16-5-7-20-21(12-16)26-14-25-20)27-22(24)8-6-17-3-2-4-18-13-23-10-9-19(17)18/h2-5,7,9-10,12-13,15H,6,8,11,14H2,1H3/t15-/m0/s1
InChIKeyVSULLEUTDZOKPD-HNNXBMFYSA-N
MW363.41 g/mol
LogP4.07
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate

[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate (PubChem CID 166360266) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate
PubChem CID166360266
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)OC(=O)CCc1cccc2cnccc12
InChIInChI=1S/C22H21NO4/c1-15(11-16-5-7-20-21(12-16)26-14-25-20)27-22(24)8-6-17-3-2-4-18-13-23-10-9-19(17)18/h2-5,7,9-10,12-13,15H,6,8,11,14H2,1H3/t15-/m0/s1
InChIKeyVSULLEUTDZOKPD-HNNXBMFYSA-N
XLogP4.07
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)propan-2-yl 2-chloroacetate
CID 23250622
1-(1,3-benzodioxol-5-yl)propan-2-yl 2-aminoacetate;propane
CID 142400293
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623
3-isoquinolin-5-ylpropanamide
CID 82578287
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661731
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661938
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782801

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate (CID 166360266) is [(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate is C[C@@H](Cc1ccc2c(c1)OCO2)OC(=O)CCc1cccc2cnccc12.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate?
The InChIKey is VSULLEUTDZOKPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-15(11-16-5-7-20-21(12-16)26-14-25-20)27-22(24)8-6-17-3-2-4-18-13-23-10-9-19(17)18/h2-5,7,9-10,12-13,15H,6,8,11,14H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate?
[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate has a molecular weight of 363.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl] 3-isoquinolin-5-ylpropanoate is sourced from PubChem (CID 166360266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).