2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde

C22H26N2O6 — CID 146567643

IUPAC2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
SMILESCC(C)(O)Cc1ncccc1C(=O)N1CCOC[C@H]1COc1cccc(O)c1C=O
InChIInChI=1S/C22H26N2O6/c1-22(2,28)11-18-16(5-4-8-23-18)21(27)24-9-10-29-13-15(24)14-30-20-7-3-6-19(26)17(20)12-25/h3-8,12,15,26,28H,9-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyCAQHUXBXZVRUQC-HNNXBMFYSA-N
MW414.46 g/mol
LogP1.83
Rot. Bonds7

About 2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde

2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde (PubChem CID 146567643) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
PubChem CID146567643
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
SMILESCC(C)(O)Cc1ncccc1C(=O)N1CCOC[C@H]1COc1cccc(O)c1C=O
InChIInChI=1S/C22H26N2O6/c1-22(2,28)11-18-16(5-4-8-23-18)21(27)24-9-10-29-13-15(24)14-30-20-7-3-6-19(26)17(20)12-25/h3-8,12,15,26,28H,9-11,13-14H2,1-2H3/t15-/m0/s1
InChIKeyCAQHUXBXZVRUQC-HNNXBMFYSA-N
XLogP1.83
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde (CID 146567643) is 2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde is CC(C)(O)Cc1ncccc1C(=O)N1CCOC[C@H]1COc1cccc(O)c1C=O.
What is the InChIKey of 2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
The InChIKey is CAQHUXBXZVRUQC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-22(2,28)11-18-16(5-4-8-23-18)21(27)24-9-10-29-13-15(24)14-30-20-7-3-6-19(26)17(20)12-25/h3-8,12,15,26,28H,9-11,13-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde has a molecular weight of 414.46 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-[[(3S)-4-[2-(2-hydroxy-2-methylpropyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde is sourced from PubChem (CID 146567643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).