N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide

C25H27N2O4+ — CID 7292914

IUPACN-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
SMILESCc1ccc(C)c(NC(=O)COc2coc(C[NH+]3CCc4ccccc4C3)cc2=O)c1
InChIInChI=1S/C25H26N2O4/c1-17-7-8-18(2)22(11-17)26-25(29)16-31-24-15-30-21(12-23(24)28)14-27-10-9-19-5-3-4-6-20(19)13-27/h3-8,11-12,15H,9-10,13-14,16H2,1-2H3,(H,26,29)/p+1
InChIKeyNTDIRJAXHHBYGY-UHFFFAOYSA-O
MW419.50 g/mol
LogP2.42
Rot. Bonds6

About N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide

N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide (PubChem CID 7292914) has the molecular formula C25H27N2O4+ and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
PubChem CID7292914
Molecular FormulaC25H27N2O4+
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC NameN-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
SMILESCc1ccc(C)c(NC(=O)COc2coc(C[NH+]3CCc4ccccc4C3)cc2=O)c1
InChIInChI=1S/C25H26N2O4/c1-17-7-8-18(2)22(11-17)26-25(29)16-31-24-15-30-21(12-23(24)28)14-27-10-9-19-5-3-4-6-20(19)13-27/h3-8,11-12,15H,9-10,13-14,16H2,1-2H3,(H,26,29)/p+1
InChIKeyNTDIRJAXHHBYGY-UHFFFAOYSA-O
XLogP2.42
TPSA72.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide
CID 7292922
5-[(2,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one
CID 7541859
N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-(2,4-dimethylphenoxy)acetamide
CID 2683000
2-[6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2,3-dimethylphenyl)acetamide
CID 7178285
2-(2,3-dimethylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 720593
N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7178562
2-(2,5-dimethylphenoxy)-N-[2-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]acetamide
CID 1012654
(2R)-N-(2,5-dimethylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 9248280
N-(6-methyl-1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 6955993
N'-[(Z)-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(furan-2-ylmethyl)oxamide
CID 126275102
2-(3,5-dimethylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 679981
N-tert-butyl-2-[6-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7293016

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide (CID 7292914) is N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide is Cc1ccc(C)c(NC(=O)COc2coc(C[NH+]3CCc4ccccc4C3)cc2=O)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide?
The InChIKey is NTDIRJAXHHBYGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N2O4/c1-17-7-8-18(2)22(11-17)26-25(29)16-31-24-15-30-21(12-23(24)28)14-27-10-9-19-5-3-4-6-20(19)13-27/h3-8,11-12,15H,9-10,13-14,16H2,1-2H3,(H,26,29)/p+1.
What are the key properties of N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide?
N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide has a molecular weight of 419.50 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[4-oxo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-3-yl]oxyacetamide is sourced from PubChem (CID 7292914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).