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

C20H26N3O4+ — CID 7525756

IUPACN'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
SMILESO=C(NCCCO)C(=O)NC[C@H](c1ccco1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H25N3O4/c24-11-4-9-21-19(25)20(26)22-13-17(18-7-3-12-27-18)23-10-8-15-5-1-2-6-16(15)14-23/h1-3,5-7,12,17,24H,4,8-11,13-14H2,(H,21,25)(H,22,26)/p+1/t17-/m1/s1
InChIKeyATJVEZGGPLWMOY-QGZVFWFLSA-O
MW372.45 g/mol
LogP-0.42
Rot. Bonds7

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

N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide (PubChem CID 7525756) has the molecular formula C20H26N3O4+ and a molecular weight of 372.45 g/mol. Its IUPAC name is N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
PubChem CID7525756
Molecular FormulaC20H26N3O4+
Molecular Weight372.45 g/mol
Exact Mass372.19
IUPAC NameN'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
SMILESO=C(NCCCO)C(=O)NC[C@H](c1ccco1)[NH+]1CCc2ccccc2C1
InChIInChI=1S/C20H25N3O4/c24-11-4-9-21-19(25)20(26)22-13-17(18-7-3-12-27-18)23-10-8-15-5-1-2-6-16(15)14-23/h1-3,5-7,12,17,24H,4,8-11,13-14H2,(H,21,25)(H,22,26)/p+1/t17-/m1/s1
InChIKeyATJVEZGGPLWMOY-QGZVFWFLSA-O
XLogP-0.42
TPSA96.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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'-[(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
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-(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]-3-methylbutanamide
CID 7525522
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7162816
2-(4-chlorophenoxy)-N-[(2S)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]acetamide
CID 7525478
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525755
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
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525356

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-(3-hydroxypropyl)oxamide?
The IUPAC name of N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide (CID 7525756) is N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide.
What is the SMILES notation for N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide?
The canonical SMILES for N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide is O=C(NCCCO)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-(3-hydroxypropyl)oxamide?
The InChIKey is ATJVEZGGPLWMOY-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H25N3O4/c24-11-4-9-21-19(25)20(26)22-13-17(18-7-3-12-27-18)23-10-8-15-5-1-2-6-16(15)14-23/h1-3,5-7,12,17,24H,4,8-11,13-14H2,(H,21,25)(H,22,26)/p+1/t17-/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-(3-hydroxypropyl)oxamide?
N'-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide has a molecular weight of 372.45 g/mol, XLogP of -0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 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-(3-hydroxypropyl)oxamide is sourced from PubChem (CID 7525756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).