3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C22H25ClN6O6 — CID 13457203

IUPAC3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCc2nnnn2CC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C22H25ClN6O6/c1-4-35-22(32)20-15(10-34-11-17-26-27-28-29(17)9-16(24)30)25-12(2)18(21(31)33-3)19(20)13-7-5-6-8-14(13)23/h5-8,19,25H,4,9-11H2,1-3H3,(H2,24,30)
InChIKeyCEFXYVKULCDOJA-UHFFFAOYSA-N
MW504.93 g/mol
LogP0.98
Rot. Bonds10

About 3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 13457203) has the molecular formula C22H25ClN6O6 and a molecular weight of 504.93 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID13457203
Molecular FormulaC22H25ClN6O6
Molecular Weight504.93 g/mol
Exact Mass504.15
IUPAC Name3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCc2nnnn2CC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C22H25ClN6O6/c1-4-35-22(32)20-15(10-34-11-17-26-27-28-29(17)9-16(24)30)25-12(2)18(21(31)33-3)19(20)13-7-5-6-8-14(13)23/h5-8,19,25H,4,9-11H2,1-3H3,(H2,24,30)
InChIKeyCEFXYVKULCDOJA-UHFFFAOYSA-N
XLogP0.98
TPSA160.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
copper;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 175101966
3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923051
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 20789398
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;formic acid
CID 25054369
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid;hydrate
CID 76969835
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfinic acid
CID 142915532
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 170896890
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(methylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 158028080
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 13457196

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 13457203) is 3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCc2nnnn2CC(N)=O)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is CEFXYVKULCDOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O6/c1-4-35-22(32)20-15(10-34-11-17-26-27-28-29(17)9-16(24)30)25-12(2)18(21(31)33-3)19(20)13-7-5-6-8-14(13)23/h5-8,19,25H,4,9-11H2,1-3H3,(H2,24,30).
What are the key properties of 3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 504.93 g/mol, XLogP of 0.98, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-[[1-(2-amino-2-oxoethyl)tetrazol-5-yl]methoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13457203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).