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

C21H27N3O3 — CID 7525907

IUPACN'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
SMILESCC(C)(C)NC(=O)C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)23-20(26)19(25)22-13-17(18-9-6-12-27-18)24-11-10-15-7-4-5-8-16(15)14-24/h4-9,12,17H,10-11,13-14H2,1-3H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyHNZWBPVGJRCLPQ-KRWDZBQOSA-N
MW369.47 g/mol
LogP2.41
Rot. Bonds4

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

N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide (PubChem CID 7525907) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
PubChem CID7525907
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide
SMILESCC(C)(C)NC(=O)C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O3/c1-21(2,3)23-20(26)19(25)22-13-17(18-9-6-12-27-18)24-11-10-15-7-4-5-8-16(15)14-24/h4-9,12,17H,10-11,13-14H2,1-3H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyHNZWBPVGJRCLPQ-KRWDZBQOSA-N
XLogP2.41
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.41
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'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 18577632
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'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
The IUPAC name of N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide (CID 7525907) is N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide.
What is the SMILES notation for N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
The canonical SMILES for N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide is CC(C)(C)NC(=O)C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc2C1.
What is the InChIKey of N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
The InChIKey is HNZWBPVGJRCLPQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-21(2,3)23-20(26)19(25)22-13-17(18-9-6-12-27-18)24-11-10-15-7-4-5-8-16(15)14-24/h4-9,12,17H,10-11,13-14H2,1-3H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide?
N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide has a molecular weight of 369.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]oxamide is sourced from PubChem (CID 7525907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).