N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide

C25H28N3O3+ — CID 7525836

IUPACN'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCc3ccccc3C2)c1
InChIInChI=1S/C25H27N3O3/c1-17-12-18(2)14-21(13-17)27-25(30)24(29)26-15-22(23-8-5-11-31-23)28-10-9-19-6-3-4-7-20(19)16-28/h3-8,11-14,22H,9-10,15-16H2,1-2H3,(H,26,29)(H,27,30)/p+1/t22-/m1/s1
InChIKeyJAFYZNSRADEOET-JOCHJYFZSA-O
MW418.52 g/mol
LogP2.33
Rot. Bonds5

About N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide

N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide (PubChem CID 7525836) has the molecular formula C25H28N3O3+ and a molecular weight of 418.52 g/mol. Its IUPAC name is N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide
PubChem CID7525836
Molecular FormulaC25H28N3O3+
Molecular Weight418.52 g/mol
Exact Mass418.21
IUPAC NameN'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide
SMILESCc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCc3ccccc3C2)c1
InChIInChI=1S/C25H27N3O3/c1-17-12-18(2)14-21(13-17)27-25(30)24(29)26-15-22(23-8-5-11-31-23)28-10-9-19-6-3-4-7-20(19)16-28/h3-8,11-14,22H,9-10,15-16H2,1-2H3,(H,26,29)(H,27,30)/p+1/t22-/m1/s1
InChIKeyJAFYZNSRADEOET-JOCHJYFZSA-O
XLogP2.33
TPSA75.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide
CID 7525804
2-[[2-[[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]amino]-2-oxoacetyl]amino]ethyl-dimethylazanium
CID 7525732
N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525756
N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-methylbutanamide
CID 7525522
N'-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(2-morpholin-4-ium-4-ylethyl)oxamide
CID 7525758
2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide
CID 7525888
N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 7525678
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethyl]-N'-(3,5-dimethylphenyl)oxamide
CID 7179087
N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]ethanesulfonamide
CID 7525676
N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide
CID 7525472
2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide
CID 7525478
1-(3,5-dimethylphenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]thiourea
CID 8683308

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide?
The IUPAC name of N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide (CID 7525836) is N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide?
The canonical SMILES for N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide is Cc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCc3ccccc3C2)c1.
What is the InChIKey of N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide?
The InChIKey is JAFYZNSRADEOET-JOCHJYFZSA-O. The full InChI is InChI=1S/C25H27N3O3/c1-17-12-18(2)14-21(13-17)27-25(30)24(29)26-15-22(23-8-5-11-31-23)28-10-9-19-6-3-4-7-20(19)16-28/h3-8,11-14,22H,9-10,15-16H2,1-2H3,(H,26,29)(H,27,30)/p+1/t22-/m1/s1.
What are the key properties of N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide?
N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide has a molecular weight of 418.52 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide is sourced from PubChem (CID 7525836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).