ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate

C20H26N3O5- — CID 170423261

IUPACethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate
SMILESCCOC([O-])=C1C=CNC(N2CCC(C)CC2c2ccc(CC)o2)=C1[N+](=O)[O-]
InChIInChI=1S/C20H27N3O5/c1-4-14-6-7-17(28-14)16-12-13(3)9-11-22(16)19-18(23(25)26)15(8-10-21-19)20(24)27-5-2/h6-8,10,13,16,21,24H,4-5,9,11-12H2,1-3H3/p-1
InChIKeyRXSZVSGJQTTWDN-UHFFFAOYSA-M
MW388.44 g/mol
LogP2.79
Rot. Bonds6

About ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate

ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate (PubChem CID 170423261) has the molecular formula C20H26N3O5- and a molecular weight of 388.44 g/mol. Its IUPAC name is ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate.

Molecular Properties

Compound Nameethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate
PubChem CID170423261
Molecular FormulaC20H26N3O5-
Molecular Weight388.44 g/mol
Exact Mass388.19
IUPAC Nameethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate
SMILESCCOC([O-])=C1C=CNC(N2CCC(C)CC2c2ccc(CC)o2)=C1[N+](=O)[O-]
InChIInChI=1S/C20H27N3O5/c1-4-14-6-7-17(28-14)16-12-13(3)9-11-22(16)19-18(23(25)26)15(8-10-21-19)20(24)27-5-2/h6-8,10,13,16,21,24H,4-5,9,11-12H2,1-3H3/p-1
InChIKeyRXSZVSGJQTTWDN-UHFFFAOYSA-M
XLogP2.79
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine
CID 96996561
4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide
CID 133332639
5-bromo-2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]pyrimidine
CID 133332634
4-chloro-6-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]pyrimidin-2-amine
CID 133332656
1-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-imidazol-1-ylbutan-1-one
CID 71926194
2-ethyl-6-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidine-1-carbonyl]pyridazin-3-one
CID 97059361
1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 138038114
(2S)-1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 129378101
1-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-imidazol-1-ylpropan-1-one
CID 71993139
1-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 97059346
1-[2-[(2R,4R)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 129470143
2-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-5-nitropyridine
CID 133334695

Frequently Asked Questions

What is the IUPAC name of ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate?
The IUPAC name of ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate (CID 170423261) is ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate.
What is the SMILES notation for ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate?
The canonical SMILES for ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate is CCOC([O-])=C1C=CNC(N2CCC(C)CC2c2ccc(CC)o2)=C1[N+](=O)[O-].
What is the InChIKey of ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate?
The InChIKey is RXSZVSGJQTTWDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27N3O5/c1-4-14-6-7-17(28-14)16-12-13(3)9-11-22(16)19-18(23(25)26)15(8-10-21-19)20(24)27-5-2/h6-8,10,13,16,21,24H,4-5,9,11-12H2,1-3H3/p-1.
What are the key properties of ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate?
ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate has a molecular weight of 388.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate is sourced from PubChem (CID 170423261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).