2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone

C19H28N4O4 — CID 95342674

IUPAC2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCCC[C@@H]1C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O4/c1-27-14-18(24)22-11-4-2-3-6-16(22)15-8-12-21(13-9-15)19-17(23(25)26)7-5-10-20-19/h5,7,10,15-16H,2-4,6,8-9,11-14H2,1H3/t16-/m1/s1
InChIKeyQUWBIUFCFMYCPY-MRXNPFEDSA-N
MW376.46 g/mol
LogP2.62
Rot. Bonds5

About 2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone

2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone (PubChem CID 95342674) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone
PubChem CID95342674
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone
SMILESCOCC(=O)N1CCCCC[C@@H]1C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28N4O4/c1-27-14-18(24)22-11-4-2-3-6-16(22)15-8-12-21(13-9-15)19-17(23(25)26)7-5-10-20-19/h5,7,10,15-16H,2-4,6,8-9,11-14H2,1H3/t16-/m1/s1
InChIKeyQUWBIUFCFMYCPY-MRXNPFEDSA-N
XLogP2.62
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.62
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 2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone with MolForge

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Related Compounds

(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepane-1-carboxamide
CID 95617552
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
1-[[(2S)-1-methylpiperidin-2-yl]methyl]-4-(3-nitro-2-pyridinyl)piperazine
CID 95309066
2-[4-[1-(cyclopropanecarbonyl)azepan-2-yl]piperidin-1-yl]pyridine-3-carbonitrile
CID 56804487
1-(3-nitro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16793756
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835572
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897
2-(3-ethoxypiperidin-1-yl)-3-nitropyridine
CID 133274264
1-(3-nitro-2-pyridinyl)piperidine-4-carbonitrile
CID 2806149
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone (CID 95342674) is 2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone is COCC(=O)N1CCCCC[C@@H]1C1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone?
The InChIKey is QUWBIUFCFMYCPY-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-27-14-18(24)22-11-4-2-3-6-16(22)15-8-12-21(13-9-15)19-17(23(25)26)7-5-10-20-19/h5,7,10,15-16H,2-4,6,8-9,11-14H2,1H3/t16-/m1/s1.
What are the key properties of 2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone?
2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone has a molecular weight of 376.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone is sourced from PubChem (CID 95342674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).