5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C21H23Cl2N5O5 — CID 13457196

IUPAC5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCc2nnn(C)n2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2N5O5/c1-5-33-21(30)18-14(9-32-10-15-25-27-28(3)26-15)24-11(2)16(20(29)31-4)17(18)12-7-6-8-13(22)19(12)23/h6-8,17,24H,5,9-10H2,1-4H3
InChIKeyXPPDQKSESBPAAC-UHFFFAOYSA-N
MW496.35 g/mol
LogP2.68
Rot. Bonds8

About 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 13457196) has the molecular formula C21H23Cl2N5O5 and a molecular weight of 496.35 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID13457196
Molecular FormulaC21H23Cl2N5O5
Molecular Weight496.35 g/mol
Exact Mass495.11
IUPAC Name5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCc2nnn(C)n2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2N5O5/c1-5-33-21(30)18-14(9-32-10-15-25-27-28(3)26-15)24-11(2)16(20(29)31-4)17(18)12-7-6-8-13(22)19(12)23/h6-8,17,24H,5,9-10H2,1-4H3
InChIKeyXPPDQKSESBPAAC-UHFFFAOYSA-N
XLogP2.68
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-(2,4,5-trimethylimidazol-1-yl)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 13457175
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
3-O-ethyl 5-O-methyl 2-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)methoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88699194
3-O-ethyl 5-O-methyl 2-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923005
2,3-dihydroxybutanedioic acid;3-O-ethyl 5-O-methyl 2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15086836
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228
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
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
5-O-(butanoyloxymethyl) 3-O-methyl (4S)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22884799

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCc2nnn(C)n2)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XPPDQKSESBPAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O5/c1-5-33-21(30)18-14(9-32-10-15-25-27-28(3)26-15)24-11(2)16(20(29)31-4)17(18)12-7-6-8-13(22)19(12)23/h6-8,17,24H,5,9-10H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 496.35 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(2-methyltetrazol-5-yl)methoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 13457196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).