N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide

C24H25N3O3 — CID 7525831

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NC[C@@H](c2ccco2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H25N3O3/c1-17-6-4-9-20(14-17)26-24(29)23(28)25-15-21(22-10-5-13-30-22)27-12-11-18-7-2-3-8-19(18)16-27/h2-10,13-14,21H,11-12,15-16H2,1H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyRAGJGWAXYSPOSM-NRFANRHFSA-N
MW403.48 g/mol
LogP3.44
Rot. Bonds5

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide (PubChem CID 7525831) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
PubChem CID7525831
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
SMILESCc1cccc(NC(=O)C(=O)NC[C@@H](c2ccco2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C24H25N3O3/c1-17-6-4-9-20(14-17)26-24(29)23(28)25-15-21(22-10-5-13-30-22)27-12-11-18-7-2-3-8-19(18)16-27/h2-10,13-14,21H,11-12,15-16H2,1H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyRAGJGWAXYSPOSM-NRFANRHFSA-N
XLogP3.44
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525833
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 18577645
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 7525893
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(2,4-dimethylphenyl)oxamide
CID 7525881
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-nitrophenyl)oxamide
CID 30717422
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 18577664
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
CID 7525825
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 18577632
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 42545871
N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 7525907
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 7525901
N'-(2,5-difluorophenyl)-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 42545875

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide (CID 7525831) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide is Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccco2)N2CCc3ccccc3C2)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide?
The InChIKey is RAGJGWAXYSPOSM-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17-6-4-9-20(14-17)26-24(29)23(28)25-15-21(22-10-5-13-30-22)27-12-11-18-7-2-3-8-19(18)16-27/h2-10,13-14,21H,11-12,15-16H2,1H3,(H,25,28)(H,26,29)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide has a molecular weight of 403.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide is sourced from PubChem (CID 7525831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).