5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde

C21H22N2O4 — CID 86303718

IUPAC5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCC2=C(c3ccccc3)CCN(C(C)=O)C2)cn1
InChIInChI=1S/C21H22N2O4/c1-15(25)23-9-8-19(16-6-4-3-5-7-16)18(12-23)14-27-20-11-22-21(26-2)10-17(20)13-24/h3-7,10-11,13H,8-9,12,14H2,1-2H3
InChIKeyIQBQZTNJMGCDTB-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.99
Rot. Bonds6

About 5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde

5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde (PubChem CID 86303718) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde.

Molecular Properties

Compound Name5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
PubChem CID86303718
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde
SMILESCOc1cc(C=O)c(OCC2=C(c3ccccc3)CCN(C(C)=O)C2)cn1
InChIInChI=1S/C21H22N2O4/c1-15(25)23-9-8-19(16-6-4-3-5-7-16)18(12-23)14-27-20-11-22-21(26-2)10-17(20)13-24/h3-7,10-11,13H,8-9,12,14H2,1-2H3
InChIKeyIQBQZTNJMGCDTB-UHFFFAOYSA-N
XLogP2.99
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-[(2-phenyl-3-pyridinyl)methoxy]pyridine-4-carbaldehyde
CID 85472987
5-[[2-(2-chlorophenyl)cyclohexen-1-yl]methoxy]-2-methoxypyridine-4-carbaldehyde
CID 90427296
tert-butyl 4-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 145045384
2-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]imidazo[1,2-a]pyridine-8-carboxylic acid
CID 146401798
5-[(4-formyl-6-methoxy-3-pyridinyl)oxymethyl]-2-methylpyridine-3-carboxylic acid
CID 146401797
ethane;1-[4-[(2-ethenyl-3-hydroxyphenoxy)methyl]-5-phenyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145045533
5-[(2-bromo-3-pyridinyl)methoxy]-2-methoxypyridine-4-carbaldehyde
CID 71621759
5-[[2-methanimidoyl-3-(methylamino)phenyl]methoxy]-2-methoxypyridine-4-carbaldehyde
CID 145045544
2-methoxy-5-[[2-(2H-tetrazol-5-yl)-3-pyridinyl]methoxy]pyridine-4-carbaldehyde
CID 71622313
benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564812
1-[4-[[(2S)-pentan-2-yl]oxymethyl]-5-phenyl-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 118374703
5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde
CID 9006939

Frequently Asked Questions

What is the IUPAC name of 5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde?
The IUPAC name of 5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde (CID 86303718) is 5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde.
What is the SMILES notation for 5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde?
The canonical SMILES for 5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde is COc1cc(C=O)c(OCC2=C(c3ccccc3)CCN(C(C)=O)C2)cn1.
What is the InChIKey of 5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde?
The InChIKey is IQBQZTNJMGCDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15(25)23-9-8-19(16-6-4-3-5-7-16)18(12-23)14-27-20-11-22-21(26-2)10-17(20)13-24/h3-7,10-11,13H,8-9,12,14H2,1-2H3.
What are the key properties of 5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde?
5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde has a molecular weight of 366.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-acetyl-4-phenyl-3,6-dihydro-2H-pyridin-5-yl)methoxy]-2-methoxypyridine-4-carbaldehyde is sourced from PubChem (CID 86303718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).