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

C25H26N4O2 — CID 26843475

IUPACN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
SMILESCc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H26N4O2/c1-18-7-2-5-11-22(18)28-25(31)24(30)27-16-23(20-10-6-13-26-15-20)29-14-12-19-8-3-4-9-21(19)17-29/h2-11,13,15,23H,12,14,16-17H2,1H3,(H,27,30)(H,28,31)/t23-/m1/s1
InChIKeyZOXHHCDHODNSKB-HSZRJFAPSA-N
MW414.51 g/mol
LogP3.24
Rot. Bonds5

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

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide (PubChem CID 26843475) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
PubChem CID26843475
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC NameN-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
SMILESCc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)N1CCc2ccccc2C1
InChIInChI=1S/C25H26N4O2/c1-18-7-2-5-11-22(18)28-25(31)24(30)27-16-23(20-10-6-13-26-15-20)29-14-12-19-8-3-4-9-21(19)17-29/h2-11,13,15,23H,12,14,16-17H2,1H3,(H,27,30)(H,28,31)/t23-/m1/s1
InChIKeyZOXHHCDHODNSKB-HSZRJFAPSA-N
XLogP3.24
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 43988657
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]oxamide
CID 26843509
N-[2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 22517445
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 26843439
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 26843459
N'-(5-chloro-2-methylphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932703
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(furan-2-yl)ethyl]-N'-(2,4-dimethylphenyl)oxamide
CID 7525881
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7526197
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-N'-pyridin-4-yloxamide
CID 16932667
N'-(3,4-dimethylphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517373
N'-(2-methoxyphenyl)-N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 22517370
N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 95043712

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide?
The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide (CID 26843475) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide is Cc1ccccc1NC(=O)C(=O)NC[C@H](c1cccnc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide?
The InChIKey is ZOXHHCDHODNSKB-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-18-7-2-5-11-22(18)28-25(31)24(30)27-16-23(20-10-6-13-26-15-20)29-14-12-19-8-3-4-9-21(19)17-29/h2-11,13,15,23H,12,14,16-17H2,1H3,(H,27,30)(H,28,31)/t23-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide?
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide has a molecular weight of 414.51 g/mol, XLogP of 3.24, 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-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide is sourced from PubChem (CID 26843475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).