(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone

C24H26N4O5 — CID 108731183

IUPAC(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H26N4O5/c1-15-6-5-7-17-16(2)12-22(25-23(15)17)26-8-10-27(11-9-26)24(29)18-13-20(32-3)21(33-4)14-19(18)28(30)31/h5-7,12-14H,8-11H2,1-4H3
InChIKeyPKZZQUWYMLGDOQ-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.74
Rot. Bonds5

About (4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone

(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone (PubChem CID 108731183) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
PubChem CID108731183
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C24H26N4O5/c1-15-6-5-7-17-16(2)12-22(25-23(15)17)26-8-10-27(11-9-26)24(29)18-13-20(32-3)21(33-4)14-19(18)28(30)31/h5-7,12-14H,8-11H2,1-4H3
InChIKeyPKZZQUWYMLGDOQ-UHFFFAOYSA-N
XLogP3.74
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.74
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-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
CID 108741843
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 108731197
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108754711
(4-chloro-3-nitrophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108741823
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
(4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121060494
[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]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731180
(2-iodophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764373
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108731191
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone (CID 108731183) is (4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone?
The InChIKey is PKZZQUWYMLGDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-15-6-5-7-17-16(2)12-22(25-23(15)17)26-8-10-27(11-9-26)24(29)18-13-20(32-3)21(33-4)14-19(18)28(30)31/h5-7,12-14H,8-11H2,1-4H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone?
(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone has a molecular weight of 450.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 108731183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).