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

C18H22N3O3+ — CID 7525804

IUPACN'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O3/c1-19-17(22)18(23)20-11-15(16-7-4-10-24-16)21-9-8-13-5-2-3-6-14(13)12-21/h2-7,10,15H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)/p+1/t15-/m1/s1
InChIKeyKAVHOLZHZRZDQK-OAHLLOKOSA-O
MW328.39 g/mol
LogP-0.18
Rot. Bonds4

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

N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide (PubChem CID 7525804) has the molecular formula C18H22N3O3+ and a molecular weight of 328.39 g/mol. Its IUPAC name is N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide
PubChem CID7525804
Molecular FormulaC18H22N3O3+
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC NameN'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide
SMILESCNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C18H21N3O3/c1-19-17(22)18(23)20-11-15(16-7-4-10-24-16)21-9-8-13-5-2-3-6-14(13)12-21/h2-7,10,15H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)/p+1/t15-/m1/s1
InChIKeyKAVHOLZHZRZDQK-OAHLLOKOSA-O
XLogP-0.18
TPSA75.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide with MolForge

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Related Compounds

N'-(3,5-dimethylphenyl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]oxamide
CID 7525836
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-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]ethanesulfonamide
CID 7525676
2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide
CID 7525478
N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-3-nitrobenzamide
CID 7525472
N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2,4,6-trimethylbenzenesulfonamide
CID 7525678
N-(2-methylpropyl)-N'-[(2S)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 7526230
N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]furan-2-carboxamide
CID 7526120

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide?
The IUPAC name of N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide (CID 7525804) is N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide.
What is the SMILES notation for N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide?
The canonical SMILES for N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide is CNC(=O)C(=O)NC[C@H](c1ccco1)[NH+]1CCc2ccccc2C1.
What is the InChIKey of N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide?
The InChIKey is KAVHOLZHZRZDQK-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H21N3O3/c1-19-17(22)18(23)20-11-15(16-7-4-10-24-16)21-9-8-13-5-2-3-6-14(13)12-21/h2-7,10,15H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)/p+1/t15-/m1/s1.
What are the key properties of N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide?
N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide has a molecular weight of 328.39 g/mol, XLogP of -0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-methyloxamide is sourced from PubChem (CID 7525804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).