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

C27H36N6O3 — CID 16802078

IUPACN'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCC(=O)Nc1cccc(NC(=O)C(=O)NCC(c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)c1
InChIInChI=1S/C27H36N6O3/c1-19(34)29-22-7-4-8-23(17-22)30-27(36)26(35)28-18-25(33-14-12-31(2)13-15-33)21-9-10-24-20(16-21)6-5-11-32(24)3/h4,7-10,16-17,25H,5-6,11-15,18H2,1-3H3,(H,28,35)(H,29,34)(H,30,36)
InChIKeyZMYQWNBUCFQBDU-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.07
Rot. Bonds6

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

N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 16802078) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID16802078
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC NameN'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCC(=O)Nc1cccc(NC(=O)C(=O)NCC(c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)c1
InChIInChI=1S/C27H36N6O3/c1-19(34)29-22-7-4-8-23(17-22)30-27(36)26(35)28-18-25(33-14-12-31(2)13-15-33)21-9-10-24-20(16-21)6-5-11-32(24)3/h4,7-10,16-17,25H,5-6,11-15,18H2,1-3H3,(H,28,35)(H,29,34)(H,30,36)
InChIKeyZMYQWNBUCFQBDU-UHFFFAOYSA-N
XLogP2.07
TPSA97.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'-(3-acetamidophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]oxamide
CID 51641005
N'-(3-methoxyphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949298
N'-(3-methoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949294
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-(2-methylpropyl)oxamide
CID 30578000
N'-(3-methoxyphenyl)-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16802024
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 18571867
N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N'-phenyloxamide
CID 51449135
N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40890634
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-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 40955992
N'-(3,5-dimethylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949093

Frequently Asked Questions

What is the IUPAC name of N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 16802078) is N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is CC(=O)Nc1cccc(NC(=O)C(=O)NCC(c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)c1.
What is the InChIKey of N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is ZMYQWNBUCFQBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-19(34)29-22-7-4-8-23(17-22)30-27(36)26(35)28-18-25(33-14-12-31(2)13-15-33)21-9-10-24-20(16-21)6-5-11-32(24)3/h4,7-10,16-17,25H,5-6,11-15,18H2,1-3H3,(H,28,35)(H,29,34)(H,30,36).
What are the key properties of N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 492.62 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 16802078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).