formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C26H34N2O5 — CID 158516244

IUPACformaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESC=O.COCCOC(=O)C1=C(C)NC(C)=C(OC2CCCCCC2)C1c1cccc(C#N)c1
InChIInChI=1S/C25H32N2O4.CH2O/c1-17-22(25(28)30-14-13-29-3)23(20-10-8-9-19(15-20)16-26)24(18(2)27-17)31-21-11-6-4-5-7-12-21;1-2/h8-10,15,21,23,27H,4-7,11-14H2,1-3H3;1H2
InChIKeyHLQTXNFJFKYQBK-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.49
Rot. Bonds7

About formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 158516244) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameformaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID158516244
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Nameformaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESC=O.COCCOC(=O)C1=C(C)NC(C)=C(OC2CCCCCC2)C1c1cccc(C#N)c1
InChIInChI=1S/C25H32N2O4.CH2O/c1-17-22(25(28)30-14-13-29-3)23(20-10-8-9-19(15-20)16-26)24(18(2)27-17)31-21-11-6-4-5-7-12-21;1-2/h8-10,15,21,23,27H,4-7,11-14H2,1-3H3;1H2
InChIKeyHLQTXNFJFKYQBK-UHFFFAOYSA-N
XLogP4.49
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169451231
3-O-(2-cyanoethyl) 5-O-cyclopentyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70515225
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813419
dicyclohexyl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4048248
4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 70040635
dicycloheptyl 4-(3-cyanophenyl)-2-(1-methoxyethyl)-2,6-dimethyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70247679
2-methoxyethyl (4S)-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111647
2-methoxyethyl (4R)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7066570
bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70633754
[5-(2-cyanoethoxycarbonyloxy)-4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70555762
2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163167734
5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22988162

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 158516244) is formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is C=O.COCCOC(=O)C1=C(C)NC(C)=C(OC2CCCCCC2)C1c1cccc(C#N)c1.
What is the InChIKey of formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is HLQTXNFJFKYQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4.CH2O/c1-17-22(25(28)30-14-13-29-3)23(20-10-8-9-19(15-20)16-26)24(18(2)27-17)31-21-11-6-4-5-7-12-21;1-2/h8-10,15,21,23,27H,4-7,11-14H2,1-3H3;1H2.
What are the key properties of formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 158516244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).