N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide

C22H22N2O5 — CID 7293213

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
SMILESCCCn1ccc2c(OCC(=O)NCc3ccc4c(c3)OCO4)cccc2c1=O
InChIInChI=1S/C22H22N2O5/c1-2-9-24-10-8-16-17(22(24)26)4-3-5-18(16)27-13-21(25)23-12-15-6-7-19-20(11-15)29-14-28-19/h3-8,10-11H,2,9,12-14H2,1H3,(H,23,25)
InChIKeyCARFQGKGOLBGJY-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.84
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide (PubChem CID 7293213) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
PubChem CID7293213
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
SMILESCCCn1ccc2c(OCC(=O)NCc3ccc4c(c3)OCO4)cccc2c1=O
InChIInChI=1S/C22H22N2O5/c1-2-9-24-10-8-16-17(22(24)26)4-3-5-18(16)27-13-21(25)23-12-15-6-7-19-20(11-15)29-14-28-19/h3-8,10-11H,2,9,12-14H2,1H3,(H,23,25)
InChIKeyCARFQGKGOLBGJY-UHFFFAOYSA-N
XLogP2.84
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxyacetamide
CID 7293316
N-methyl-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide
CID 7293222
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7981672
2-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]oxy-N-propylacetamide
CID 7293336
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]acetamide
CID 112992842
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxoisoquinolin-2-yl)acetamide
CID 7284123
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,3,5-trimethylphenoxy)acetamide
CID 30715668
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2352522
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-2-propylisoquinolin-1-one
CID 7293171
N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111882
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 2582175

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide (CID 7293213) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide is CCCn1ccc2c(OCC(=O)NCc3ccc4c(c3)OCO4)cccc2c1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide?
The InChIKey is CARFQGKGOLBGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-9-24-10-8-16-17(22(24)26)4-3-5-18(16)27-13-21(25)23-12-15-6-7-19-20(11-15)29-14-28-19/h3-8,10-11H,2,9,12-14H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide has a molecular weight of 394.43 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-oxo-2-propylisoquinolin-5-yl)oxyacetamide is sourced from PubChem (CID 7293213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).