3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole

C19H21N5O3 — CID 133277799

IUPAC3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C19H21N5O3/c1-13-17(14(2)27-21-13)12-22-7-9-23(10-8-22)19-6-3-15-11-16(24(25)26)4-5-18(15)20-19/h3-6,11H,7-10,12H2,1-2H3
InChIKeyHRBYKFFGIHOTTB-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.07
Rot. Bonds4

About 3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole

3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole (PubChem CID 133277799) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole
PubChem CID133277799
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIInChI=1S/C19H21N5O3/c1-13-17(14(2)27-21-13)12-22-7-9-23(10-8-22)19-6-3-15-11-16(24(25)26)4-5-18(15)20-19/h3-6,11H,7-10,12H2,1-2H3
InChIKeyHRBYKFFGIHOTTB-UHFFFAOYSA-N
XLogP3.07
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-butylpiperazin-1-yl)-6-nitroquinoline
CID 73265420
2-(azetidin-1-yl)-6-nitroquinoline
CID 121008923
4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 49429606
5-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-nitrobenzonitrile
CID 86794217
1-(6-nitroquinolin-2-yl)azetidin-3-ol
CID 63282678
2-(2,3-dimethylpyrrolidin-1-yl)-6-nitroquinoline
CID 133357796
N-methyl-1-(6-nitroquinolin-2-yl)pyrrolidin-3-amine
CID 115300813
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 136519023
N-methyl-1-(6-nitroquinolin-2-yl)piperidin-3-amine
CID 62545842
4-[[4-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 155980598
methyl-[(3R)-1-(6-nitroquinolin-2-yl)pyrrolidin-3-yl]carbamic acid
CID 69058174
3,5-dimethyl-4-[[4-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-1,2-oxazole
CID 163356745

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole (CID 133277799) is 3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole is Cc1noc(C)c1CN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1.
What is the InChIKey of 3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole?
The InChIKey is HRBYKFFGIHOTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-13-17(14(2)27-21-13)12-22-7-9-23(10-8-22)19-6-3-15-11-16(24(25)26)4-5-18(15)20-19/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole?
3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole has a molecular weight of 367.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[4-(6-nitroquinolin-2-yl)piperazin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 133277799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).