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

C23H23N5O6 — CID 108741843

IUPAC[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4C)CC3)nc12
InChIInChI=1S/C23H23N5O6/c1-14-11-21(24-22-17(14)5-4-6-20(22)34-3)25-7-9-26(10-8-25)23(29)18-12-16(27(30)31)13-19(15(18)2)28(32)33/h4-6,11-13H,7-10H2,1-3H3
InChIKeyUUTFULKSZVFEPU-UHFFFAOYSA-N
MW465.47 g/mol
LogP3.64
Rot. Bonds5

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

[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone (PubChem CID 108741843) has the molecular formula C23H23N5O6 and a molecular weight of 465.47 g/mol. Its IUPAC name is [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
PubChem CID108741843
Molecular FormulaC23H23N5O6
Molecular Weight465.47 g/mol
Exact Mass465.16
IUPAC Name[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone
SMILESCOc1cccc2c(C)cc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4C)CC3)nc12
InChIInChI=1S/C23H23N5O6/c1-14-11-21(24-22-17(14)5-4-6-20(22)34-3)25-7-9-26(10-8-25)23(29)18-12-16(27(30)31)13-19(15(18)2)28(32)33/h4-6,11-13H,7-10H2,1-3H3
InChIKeyUUTFULKSZVFEPU-UHFFFAOYSA-N
XLogP3.64
TPSA131.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(4,5-dimethoxy-2-nitrophenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108731183
(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]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108741833
(2-iodophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764373
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
CID 108731197
(4-chlorophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108764370
(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 78768583
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 108754718
N-[4-cyano-1-(8-methoxy-4-methylquinolin-2-yl)pyrazol-5-yl]-2-methyl-3,5-dinitrobenzamide
CID 108747463
3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108741817
3-bromo-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108741927
3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 108741818

Frequently Asked Questions

What is the IUPAC name of [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone?
The IUPAC name of [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone (CID 108741843) is [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone.
What is the SMILES notation for [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone?
The canonical SMILES for [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone is COc1cccc2c(C)cc(N3CCN(C(=O)c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4C)CC3)nc12.
What is the InChIKey of [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone?
The InChIKey is UUTFULKSZVFEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O6/c1-14-11-21(24-22-17(14)5-4-6-20(22)34-3)25-7-9-26(10-8-25)23(29)18-12-16(27(30)31)13-19(15(18)2)28(32)33/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone?
[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone has a molecular weight of 465.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(2-methyl-3,5-dinitrophenyl)methanone is sourced from PubChem (CID 108741843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).