[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone

C22H22N4O3 — CID 108754718

IUPAC[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2c(C)cccc12
InChIInChI=1S/C22H22N4O3/c1-15-4-3-5-19-16(2)14-20(23-21(15)19)24-10-12-25(13-11-24)22(27)17-6-8-18(9-7-17)26(28)29/h3-9,14H,10-13H2,1-2H3
InChIKeyMJIBDYUDAWUFOM-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.72
Rot. Bonds3

About [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone

[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 108754718) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
PubChem CID108754718
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2c(C)cccc12
InChIInChI=1S/C22H22N4O3/c1-15-4-3-5-19-16(2)14-20(23-21(15)19)24-10-12-25(13-11-24)22(27)17-6-8-18(9-7-17)26(28)29/h3-9,14H,10-13H2,1-2H3
InChIKeyMJIBDYUDAWUFOM-UHFFFAOYSA-N
XLogP3.72
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.72
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-methyl-3,5-dinitrophenyl)methanone
CID 108731197
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 108731279
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731180
(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754708
(3,4-difluorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731295
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
[4-(8-methylquinolin-4-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 133394293
(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731183
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108754711
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 108731152
(4-chloro-3-nitrophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108741823
[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
CID 108741843

Frequently Asked Questions

What is the IUPAC name of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone (CID 108754718) is [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone is Cc1cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)nc2c(C)cccc12.
What is the InChIKey of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is MJIBDYUDAWUFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-15-4-3-5-19-16(2)14-20(23-21(15)19)24-10-12-25(13-11-24)22(27)17-6-8-18(9-7-17)26(28)29/h3-9,14H,10-13H2,1-2H3.
What are the key properties of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone?
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 390.44 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 108754718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).