cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone

C21H26N4O3 — CID 133436939

IUPACcyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)C3CCCCC3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H26N4O3/c1-15-14-19(17-8-5-9-18(25(27)28)20(17)22-15)23-10-12-24(13-11-23)21(26)16-6-3-2-4-7-16/h5,8-9,14,16H,2-4,6-7,10-13H2,1H3
InChIKeyPBWXEWUOBDADBW-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.68
Rot. Bonds3

About cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone

cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone (PubChem CID 133436939) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
PubChem CID133436939
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Namecyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)C3CCCCC3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H26N4O3/c1-15-14-19(17-8-5-9-18(25(27)28)20(17)22-15)23-10-12-24(13-11-23)21(26)16-6-3-2-4-7-16/h5,8-9,14,16H,2-4,6-7,10-13H2,1H3
InChIKeyPBWXEWUOBDADBW-UHFFFAOYSA-N
XLogP3.68
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.68
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

cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499155
1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058826
2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
CID 133436628
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436520
furan-2-yl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436195
(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436807
(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone
CID 133436464
1-(4-ethylpiperazin-1-yl)-2-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanone
CID 133437305

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone (CID 133436939) is cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)C3CCCCC3)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
The InChIKey is PBWXEWUOBDADBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-15-14-19(17-8-5-9-18(25(27)28)20(17)22-15)23-10-12-24(13-11-23)21(26)16-6-3-2-4-7-16/h5,8-9,14,16H,2-4,6-7,10-13H2,1H3.
What are the key properties of cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone has a molecular weight of 382.46 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 133436939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).