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

C21H27N3O3 — CID 18577632

IUPACN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)NCC(c1ccco1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O3/c1-15(2)12-22-20(25)21(26)23-13-18(19-8-5-11-27-19)24-10-9-16-6-3-4-7-17(16)14-24/h3-8,11,15,18H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyOPLMKCGMGXMPPW-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.27
Rot. Bonds6

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

N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide (PubChem CID 18577632) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
PubChem CID18577632
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)NCC(c1ccco1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O3/c1-15(2)12-22-20(25)21(26)23-13-18(19-8-5-11-27-19)24-10-9-16-6-3-4-7-17(16)14-24/h3-8,11,15,18H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyOPLMKCGMGXMPPW-UHFFFAOYSA-N
XLogP2.27
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide with MolForge

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Related Compounds

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'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(3-hydroxypropyl)oxamide
CID 7525755
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 16810737
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525831
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methylphenyl)oxamide
CID 7525833
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(4-methoxyphenyl)oxamide
CID 7525825
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(2,4-dimethylphenyl)oxamide
CID 7525881
N'-(2-cyanophenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
CID 7525841
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 7525893
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 18577645
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 18577664

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide?
The IUPAC name of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide (CID 18577632) is N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide.
What is the SMILES notation for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide?
The canonical SMILES for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide is CC(C)CNC(=O)C(=O)NCC(c1ccco1)N1CCc2ccccc2C1.
What is the InChIKey of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide?
The InChIKey is OPLMKCGMGXMPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(2)12-22-20(25)21(26)23-13-18(19-8-5-11-27-19)24-10-9-16-6-3-4-7-17(16)14-24/h3-8,11,15,18H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide?
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide has a molecular weight of 369.47 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide is sourced from PubChem (CID 18577632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).