[4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone

C21H20N4O3 — CID 133394293

IUPAC[4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1cccc2c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ccnc12
InChIInChI=1S/C21H20N4O3/c1-15-3-2-4-18-19(9-10-22-20(15)18)23-11-13-24(14-12-23)21(26)16-5-7-17(8-6-16)25(27)28/h2-10H,11-14H2,1H3
InChIKeyMUARTAIAUJEFDK-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.41
Rot. Bonds3

About [4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone

[4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 133394293) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is [4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID133394293
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name[4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1cccc2c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ccnc12
InChIInChI=1S/C21H20N4O3/c1-15-3-2-4-18-19(9-10-22-20(15)18)23-11-13-24(14-12-23)21(26)16-5-7-17(8-6-16)25(27)28/h2-10H,11-14H2,1H3
InChIKeyMUARTAIAUJEFDK-UHFFFAOYSA-N
XLogP3.41
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(7-bromo-1,5-naphthyridin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 133483451
(E)-1-[4-(8-methylquinolin-4-yl)piperazin-1-yl]pent-2-en-1-one
CID 56949203
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
[4-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 142654850
(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436807
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731180
[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 133461092
(4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344326
6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 122132156
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179

Frequently Asked Questions

What is the IUPAC name of [4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone (CID 133394293) is [4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone is Cc1cccc2c(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)ccnc12.
What is the InChIKey of [4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is MUARTAIAUJEFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-15-3-2-4-18-19(9-10-22-20(15)18)23-11-13-24(14-12-23)21(26)16-5-7-17(8-6-16)25(27)28/h2-10H,11-14H2,1H3.
What are the key properties of [4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 376.42 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 133394293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).