2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde

C22H28N2O5 — CID 90427433

IUPAC2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde
SMILESCOCCOc1cc(C=O)c(OCC2CCCCC2c2cccnc2OC)cn1
InChIInChI=1S/C22H28N2O5/c1-26-10-11-28-21-12-17(14-25)20(13-24-21)29-15-16-6-3-4-7-18(16)19-8-5-9-23-22(19)27-2/h5,8-9,12-14,16,18H,3-4,6-7,10-11,15H2,1-2H3
InChIKeyMYKQJQSIGFWTMF-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.68
Rot. Bonds10

About 2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde

2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde (PubChem CID 90427433) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde
PubChem CID90427433
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde
SMILESCOCCOc1cc(C=O)c(OCC2CCCCC2c2cccnc2OC)cn1
InChIInChI=1S/C22H28N2O5/c1-26-10-11-28-21-12-17(14-25)20(13-24-21)29-15-16-6-3-4-7-18(16)19-8-5-9-23-22(19)27-2/h5,8-9,12-14,16,18H,3-4,6-7,10-11,15H2,1-2H3
InChIKeyMYKQJQSIGFWTMF-UHFFFAOYSA-N
XLogP3.68
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde?
The IUPAC name of 2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde (CID 90427433) is 2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde?
The canonical SMILES for 2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde is COCCOc1cc(C=O)c(OCC2CCCCC2c2cccnc2OC)cn1.
What is the InChIKey of 2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde?
The InChIKey is MYKQJQSIGFWTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-26-10-11-28-21-12-17(14-25)20(13-24-21)29-15-16-6-3-4-7-18(16)19-8-5-9-23-22(19)27-2/h5,8-9,12-14,16,18H,3-4,6-7,10-11,15H2,1-2H3.
What are the key properties of 2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde?
2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde has a molecular weight of 400.48 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)-5-[[2-(2-methoxy-3-pyridinyl)cyclohexyl]methoxy]pyridine-4-carbaldehyde is sourced from PubChem (CID 90427433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).