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

C26H28N4O2 — CID 26843439

IUPACN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NC[C@H](c2cccnc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H28N4O2/c1-19-8-10-20(11-9-19)15-28-25(31)26(32)29-17-24(22-7-4-13-27-16-22)30-14-12-21-5-2-3-6-23(21)18-30/h2-11,13,16,24H,12,14-15,17-18H2,1H3,(H,28,31)(H,29,32)/t24-/m1/s1
InChIKeyLXQPYPCEHTWRLF-XMMPIXPASA-N
MW428.54 g/mol
LogP2.92
Rot. Bonds6

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

N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 26843439) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
PubChem CID26843439
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC NameN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NC[C@H](c2cccnc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H28N4O2/c1-19-8-10-20(11-9-19)15-28-25(31)26(32)29-17-24(22-7-4-13-27-16-22)30-14-12-21-5-2-3-6-23(21)18-30/h2-11,13,16,24H,12,14-15,17-18H2,1H3,(H,28,31)(H,29,32)/t24-/m1/s1
InChIKeyLXQPYPCEHTWRLF-XMMPIXPASA-N
XLogP2.92
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.92
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-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 43988657
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 26843475
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 7526197
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]oxamide
CID 26843509
N'-[(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 40773895
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N'-(3-fluorophenyl)oxamide
CID 26843459
N-benzyl-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)oxamide
CID 22517260
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 9248441
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 7087516
N-[(4-methoxyphenyl)methyl]-N'-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773843
N-[(4-methoxyphenyl)methyl]-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773845
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]oxamide
CID 27554903

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
The IUPAC name of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide (CID 26843439) is N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide.
What is the SMILES notation for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
The canonical SMILES for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)NC[C@H](c2cccnc2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
The InChIKey is LXQPYPCEHTWRLF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28N4O2/c1-19-8-10-20(11-9-19)15-28-25(31)26(32)29-17-24(22-7-4-13-27-16-22)30-14-12-21-5-2-3-6-23(21)18-30/h2-11,13,16,24H,12,14-15,17-18H2,1H3,(H,28,31)(H,29,32)/t24-/m1/s1.
What are the key properties of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide?
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 428.54 g/mol, XLogP of 2.92, 6 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-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 26843439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).