2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one

C18H19N3O6 — CID 162660664

IUPAC2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O6/c1-13-18(16(22)6-11-26-13)27-12-17(23)20-9-7-19(8-10-20)14-2-4-15(5-3-14)21(24)25/h2-6,11H,7-10,12H2,1H3
InChIKeyLZLWJZJXVUPCPP-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.58
Rot. Bonds5

About 2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one

2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one (PubChem CID 162660664) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one.

Molecular Properties

Compound Name2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one
PubChem CID162660664
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H19N3O6/c1-13-18(16(22)6-11-26-13)27-12-17(23)20-9-7-19(8-10-20)14-2-4-15(5-3-14)21(24)25/h2-6,11H,7-10,12H2,1H3
InChIKeyLZLWJZJXVUPCPP-UHFFFAOYSA-N
XLogP1.58
TPSA106.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-Oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetonitrile
CID 7178484
1-(Methoxyacetyl)-4-(4-nitrophenyl)piperazine
CID 2907489
N-cyclohexyl-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 7178338
N,N-diethyl-2-[(6-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-4-oxo-4H-pyran-3-yl)oxy]acetamide
CID 7178389
N-methyl-2-({4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-3-yl}oxy)acetamide
CID 7178516
2-({4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-3-yl}oxy)-N-(propan-2-yl)acetamide
CID 7178544
3-[2-[4-(3-Fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-2-methylpyran-4-one
CID 162673412
[2-[4-(4-Nitrophenyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 3937605
2-(Morpholin-4-yl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2866550
4-(4-Nitrophenyl)-morpholin-3-ON
CID 11447375
N-cyclopentyl-2-({4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-4H-pyran-3-yl}oxy)acetamide
CID 7178327
2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-methylacetamide
CID 7178520

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one?
The IUPAC name of 2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one (CID 162660664) is 2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one.
What is the SMILES notation for 2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one?
The canonical SMILES for 2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one is Cc1occc(=O)c1OCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one?
The InChIKey is LZLWJZJXVUPCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-13-18(16(22)6-11-26-13)27-12-17(23)20-9-7-19(8-10-20)14-2-4-15(5-3-14)21(24)25/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one?
2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one has a molecular weight of 373.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one is sourced from PubChem (CID 162660664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).