N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide

C26H30N4O2S — CID 41398323

IUPACN'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2cccs2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H30N4O2S/c1-29(2)22-11-9-20(10-12-22)24(30-14-13-19-6-3-4-7-21(19)18-30)17-28-26(32)25(31)27-16-23-8-5-15-33-23/h3-12,15,24H,13-14,16-18H2,1-2H3,(H,27,31)(H,28,32)/t24-/m0/s1
InChIKeyTYLASPVLYWSTGG-DEOSSOPVSA-N
MW462.62 g/mol
LogP3.35
Rot. Bonds7

About N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide

N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide (PubChem CID 41398323) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide
PubChem CID41398323
Molecular FormulaC26H30N4O2S
Molecular Weight462.62 g/mol
Exact Mass462.21
IUPAC NameN'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2cccs2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H30N4O2S/c1-29(2)22-11-9-20(10-12-22)24(30-14-13-19-6-3-4-7-21(19)18-30)17-28-26(32)25(31)27-16-23-8-5-15-33-23/h3-12,15,24H,13-14,16-18H2,1-2H3,(H,27,31)(H,28,32)/t24-/m0/s1
InChIKeyTYLASPVLYWSTGG-DEOSSOPVSA-N
XLogP3.35
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 43996890
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(1-phenylethyl)oxamide
CID 43996913
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 43956302
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(3-hydroxypropyl)oxamide
CID 7645538
N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 41398309
phenyl N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 7497734
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methylbenzamide
CID 43956325
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 27420253
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
CID 7497647
benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 43956346
5-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide
CID 43956293
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-phenoxyacetamide
CID 43956255

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide (CID 41398323) is N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide is CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2cccs2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide?
The InChIKey is TYLASPVLYWSTGG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-29(2)22-11-9-20(10-12-22)24(30-14-13-19-6-3-4-7-21(19)18-30)17-28-26(32)25(31)27-16-23-8-5-15-33-23/h3-12,15,24H,13-14,16-18H2,1-2H3,(H,27,31)(H,28,32)/t24-/m0/s1.
What are the key properties of N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide?
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide has a molecular weight of 462.62 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 41398323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).