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

C26H34N4O2 — CID 41398309

IUPACN'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCC2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H34N4O2/c1-29(2)23-13-11-20(12-14-23)24(30-16-15-19-7-3-4-8-21(19)18-30)17-27-25(31)26(32)28-22-9-5-6-10-22/h3-4,7-8,11-14,22,24H,5-6,9-10,15-18H2,1-2H3,(H,27,31)(H,28,32)/t24-/m1/s1
InChIKeyDYNCZOJCSJEIKF-XMMPIXPASA-N
MW434.58 g/mol
LogP3.03
Rot. Bonds6

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

N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide (PubChem CID 41398309) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide.

Molecular Properties

Compound NameN'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
PubChem CID41398309
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC NameN'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCC2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H34N4O2/c1-29(2)23-13-11-20(12-14-23)24(30-16-15-19-7-3-4-8-21(19)18-30)17-27-25(31)26(32)28-22-9-5-6-10-22/h3-4,7-8,11-14,22,24H,5-6,9-10,15-18H2,1-2H3,(H,27,31)(H,28,32)/t24-/m1/s1
InChIKeyDYNCZOJCSJEIKF-XMMPIXPASA-N
XLogP3.03
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-cyclopentyl-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 7645074
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-[(2-chlorophenyl)methyl]-N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide
CID 43996890
N'-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 41398323
benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 43956346
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]-2-phenoxyacetamide
CID 43956255
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]-3-phenylpropanamide
CID 7497647
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-ethoxybenzamide
CID 27652351

Frequently Asked Questions

What is the IUPAC name of N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The IUPAC name of N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide (CID 41398309) is N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide.
What is the SMILES notation for N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The canonical SMILES for N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide is CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC2CCCC2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
The InChIKey is DYNCZOJCSJEIKF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H34N4O2/c1-29(2)23-13-11-20(12-14-23)24(30-16-15-19-7-3-4-8-21(19)18-30)17-27-25(31)26(32)28-22-9-5-6-10-22/h3-4,7-8,11-14,22,24H,5-6,9-10,15-18H2,1-2H3,(H,27,31)(H,28,32)/t24-/m1/s1.
What are the key properties of N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide?
N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide has a molecular weight of 434.58 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]oxamide is sourced from PubChem (CID 41398309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).