[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone

C23H23N5O5 — CID 108731197

IUPAC[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
SMILESCc1c([N+](=O)[O-])cc(C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N5O5/c1-14-5-4-6-18-15(2)11-21(24-22(14)18)25-7-9-26(10-8-25)23(29)17-12-19(27(30)31)16(3)20(13-17)28(32)33/h4-6,11-13H,7-10H2,1-3H3
InChIKeyYZSSVUBECCJJKK-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.94
Rot. Bonds4

About [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone

[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone (PubChem CID 108731197) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
PubChem CID108731197
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
SMILESCc1c([N+](=O)[O-])cc(C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N5O5/c1-14-5-4-6-18-15(2)11-21(24-22(14)18)25-7-9-26(10-8-25)23(29)17-12-19(27(30)31)16(3)20(13-17)28(32)33/h4-6,11-13H,7-10H2,1-3H3
InChIKeyYZSSVUBECCJJKK-UHFFFAOYSA-N
XLogP3.94
TPSA122.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.94
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

[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731180
(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
(3,4-dichlorophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754708
(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
(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-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108741833
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 108731152
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 108731279

Frequently Asked Questions

What is the IUPAC name of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone?
The IUPAC name of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone (CID 108731197) is [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone.
What is the SMILES notation for [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone?
The canonical SMILES for [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone is Cc1c([N+](=O)[O-])cc(C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone?
The InChIKey is YZSSVUBECCJJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-14-5-4-6-18-15(2)11-21(24-22(14)18)25-7-9-26(10-8-25)23(29)17-12-19(27(30)31)16(3)20(13-17)28(32)33/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone?
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone has a molecular weight of 449.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone is sourced from PubChem (CID 108731197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).