[2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium

C20H23N2O4+ — CID 145045447

IUPAC[2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium
SMILESCc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc([OH2+])c1C=O
InChIInChI=1S/C20H22N2O4/c1-14-16(7-5-10-21-14)20(25)22-11-3-2-6-15(22)13-26-19-9-4-8-18(24)17(19)12-23/h4-5,7-10,12,15,24H,2-3,6,11,13H2,1H3/p+1/t15-/m0/s1
InChIKeyJLFHXNINERBPLZ-HNNXBMFYSA-O
MW355.41 g/mol
LogP2.71
Rot. Bonds5

About [2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium

[2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium (PubChem CID 145045447) has the molecular formula C20H23N2O4+ and a molecular weight of 355.41 g/mol. Its IUPAC name is [2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium.

Molecular Properties

Compound Name[2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium
PubChem CID145045447
Molecular FormulaC20H23N2O4+
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name[2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium
SMILESCc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc([OH2+])c1C=O
InChIInChI=1S/C20H22N2O4/c1-14-16(7-5-10-21-14)20(25)22-11-3-2-6-15(22)13-26-19-9-4-8-18(24)17(19)12-23/h4-5,7-10,12,15,24H,2-3,6,11,13H2,1H3/p+1/t15-/m0/s1
InChIKeyJLFHXNINERBPLZ-HNNXBMFYSA-O
XLogP2.71
TPSA82.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium?
The IUPAC name of [2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium (CID 145045447) is [2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium.
What is the SMILES notation for [2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium?
The canonical SMILES for [2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium is Cc1ncccc1C(=O)N1CCCC[C@H]1COc1cccc([OH2+])c1C=O.
What is the InChIKey of [2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium?
The InChIKey is JLFHXNINERBPLZ-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H22N2O4/c1-14-16(7-5-10-21-14)20(25)22-11-3-2-6-15(22)13-26-19-9-4-8-18(24)17(19)12-23/h4-5,7-10,12,15,24H,2-3,6,11,13H2,1H3/p+1/t15-/m0/s1.
What are the key properties of [2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium?
[2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium has a molecular weight of 355.41 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-3-[[(2S)-1-(2-methylpyridine-3-carbonyl)piperidin-2-yl]methoxy]phenyl]oxidanium is sourced from PubChem (CID 145045447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).