N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide

C23H37N5O2 — CID 30578000

IUPACN'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1
InChIInChI=1S/C23H37N5O2/c1-17(2)15-24-22(29)23(30)25-16-21(28-12-10-26(3)11-13-28)19-7-8-20-18(14-19)6-5-9-27(20)4/h7-8,14,17,21H,5-6,9-13,15-16H2,1-4H3,(H,24,29)(H,25,30)/t21-/m0/s1
InChIKeyKCLKQTQUSBXGBD-NRFANRHFSA-N
MW415.58 g/mol
LogP1.25
Rot. Bonds6

About N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide

N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide (PubChem CID 30578000) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide.

Molecular Properties

Compound NameN'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide
PubChem CID30578000
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC NameN'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide
SMILESCC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1
InChIInChI=1S/C23H37N5O2/c1-17(2)15-24-22(29)23(30)25-16-21(28-12-10-26(3)11-13-28)19-7-8-20-18(14-19)6-5-9-27(20)4/h7-8,14,17,21H,5-6,9-13,15-16H2,1-4H3,(H,24,29)(H,25,30)/t21-/m0/s1
InChIKeyKCLKQTQUSBXGBD-NRFANRHFSA-N
XLogP1.25
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.25
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577985
N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-propyloxamide
CID 30577631
N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-N-(2-methylpropyl)oxamide
CID 30576488
N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949352
N-ethyl-N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30576915
N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16802078
N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,3-thiazol-2-yl)oxamide
CID 30578108
N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 40955992
N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 30577732
N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577854
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 18571899
2-methyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]propanamide
CID 40948904

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
The IUPAC name of N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide (CID 30578000) is N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide.
What is the SMILES notation for N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
The canonical SMILES for N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide is CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1.
What is the InChIKey of N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
The InChIKey is KCLKQTQUSBXGBD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-17(2)15-24-22(29)23(30)25-16-21(28-12-10-26(3)11-13-28)19-7-8-20-18(14-19)6-5-9-27(20)4/h7-8,14,17,21H,5-6,9-13,15-16H2,1-4H3,(H,24,29)(H,25,30)/t21-/m0/s1.
What are the key properties of N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide?
N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide has a molecular weight of 415.58 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide is sourced from PubChem (CID 30578000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).