[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

C17H21N3O6 — CID 8933055

IUPAC[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6/c1-25-14-5-4-12(11-13(14)20(23)24)16(21)18-6-8-19(9-7-18)17(22)15-3-2-10-26-15/h4-5,11,15H,2-3,6-10H2,1H3/t15-/m0/s1
InChIKeyMXEMHYJTNXIEPT-HNNXBMFYSA-N
MW363.37 g/mol
LogP1.07
Rot. Bonds4

About [4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 8933055) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is [4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID8933055
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N3O6/c1-25-14-5-4-12(11-13(14)20(23)24)16(21)18-6-8-19(9-7-18)17(22)15-3-2-10-26-15/h4-5,11,15H,2-3,6-10H2,1H3/t15-/m0/s1
InChIKeyMXEMHYJTNXIEPT-HNNXBMFYSA-N
XLogP1.07
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990
N-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]acetamide
CID 49348710
(3-aminopyrrolidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone;hydrochloride
CID 119482996
(4-methoxy-3-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427141
(4-methoxy-3-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95354055
[4-[4-(2-methoxypyrimidin-5-yl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86274684
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
CID 115874362
(4-methoxy-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413913
1-(3,4-dimethoxyphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110368785

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 8933055) is [4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is COc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is MXEMHYJTNXIEPT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-25-14-5-4-12(11-13(14)20(23)24)16(21)18-6-8-19(9-7-18)17(22)15-3-2-10-26-15/h4-5,11,15H,2-3,6-10H2,1H3/t15-/m0/s1.
What are the key properties of [4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 363.37 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-3-nitrobenzoyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 8933055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).