5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C21H25N3O5 — CID 54244166

IUPAC5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCC#N)C1c1cccc(N)c1
InChIInChI=1S/C21H25N3O5/c1-13-17(20(25)28-9-5-8-22)19(15-6-4-7-16(23)12-15)18(14(2)24-13)21(26)29-11-10-27-3/h4,6-7,12,18-19H,5,9-11,23H2,1-3H3
InChIKeyQSBMFLBMRDTMBI-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.36
Rot. Bonds8

About 5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54244166) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54244166
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCOCCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCC#N)C1c1cccc(N)c1
InChIInChI=1S/C21H25N3O5/c1-13-17(20(25)28-9-5-8-22)19(15-6-4-7-16(23)12-15)18(14(2)24-13)21(26)29-11-10-27-3/h4,6-7,12,18-19H,5,9-11,23H2,1-3H3
InChIKeyQSBMFLBMRDTMBI-UHFFFAOYSA-N
XLogP2.36
TPSA124.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 57306082
5-(2-methoxyethoxycarbonyl)-4-(3-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3-carboxylic acid
CID 54176681
2-cyanoethyl 4-(3-chlorophenyl)-2,6-dimethyl-5-(2-phenoxyethylcarbamoyl)-3,4-dihydropyridine-3-carboxylate
CID 57310169
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
tert-butyl 4-[4-(3-chlorophenyl)-3-(2-cyanoethoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-5-carbonyl]piperazine-1-carboxylate
CID 91254632
bis(3-methylbutyl) (4R)-2,6-dimethyl-4-phenyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7452163
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
3-O-(cyclohexylmethyl) 5-O-(2-methoxyethyl) 2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54121446
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
5-O-[2-(4-hydroxyphenyl)ethyl] 3-O-methyl 2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54072224
5-O-[2-(2-aminoethoxy)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54324266

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54244166) is 5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is COCCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCC#N)C1c1cccc(N)c1.
What is the InChIKey of 5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QSBMFLBMRDTMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13-17(20(25)28-9-5-8-22)19(15-6-4-7-16(23)12-15)18(14(2)24-13)21(26)29-11-10-27-3/h4,6-7,12,18-19H,5,9-11,23H2,1-3H3.
What are the key properties of 5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 399.45 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-cyanoethyl) 3-O-(2-methoxyethyl) 4-(3-aminophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54244166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).