N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide

C24H25N2O5+ — CID 7292922

IUPACN-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
SMILESCOc1ccccc1NC(=O)COc1coc(C[NH+]2CCc3ccccc3C2)cc1=O
InChIInChI=1S/C24H24N2O5/c1-29-22-9-5-4-8-20(22)25-24(28)16-31-23-15-30-19(12-21(23)27)14-26-11-10-17-6-2-3-7-18(17)13-26/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,25,28)/p+1
InChIKeyCACWBJSJHNVSNJ-UHFFFAOYSA-O
MW421.47 g/mol
LogP1.81
Rot. Bonds7

About N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide

N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide (PubChem CID 7292922) has the molecular formula C24H25N2O5+ and a molecular weight of 421.47 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
PubChem CID7292922
Molecular FormulaC24H25N2O5+
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC NameN-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
SMILESCOc1ccccc1NC(=O)COc1coc(C[NH+]2CCc3ccccc3C2)cc1=O
InChIInChI=1S/C24H24N2O5/c1-29-22-9-5-4-8-20(22)25-24(28)16-31-23-15-30-19(12-21(23)27)14-26-11-10-17-6-2-3-7-18(17)13-26/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,25,28)/p+1
InChIKeyCACWBJSJHNVSNJ-UHFFFAOYSA-O
XLogP1.81
TPSA82.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
CID 7292914
N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7178562
2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide
CID 51043423
N-(2-methoxyphenyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetamide
CID 100747328
2-[6-(2,3-dihydroindole-1-carbonyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide
CID 30864833
2-[6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2,3-dimethylphenyl)acetamide
CID 7178285
N-(2,5-dimethoxyphenyl)-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 51053797
2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide
CID 71709723
2-(5-amino-2-bromophenoxy)-N-(2-methoxyphenyl)acetamide
CID 103008653
3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
CID 55339885
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methoxyphenyl)acetamide
CID 776798
N-(2-ethoxyphenyl)-2-(2-methoxyphenoxy)acetamide
CID 3891399

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide (CID 7292922) is N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide is COc1ccccc1NC(=O)COc1coc(C[NH+]2CCc3ccccc3C2)cc1=O.
What is the InChIKey of N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide?
The InChIKey is CACWBJSJHNVSNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N2O5/c1-29-22-9-5-4-8-20(22)25-24(28)16-31-23-15-30-19(12-21(23)27)14-26-11-10-17-6-2-3-7-18(17)13-26/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,25,28)/p+1.
What are the key properties of N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide?
N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide has a molecular weight of 421.47 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide is sourced from PubChem (CID 7292922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).