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

C23H30Cl2N2O6 — CID 67923005

IUPAC3-O-ethyl 5-O-methyl 2-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCOCCOCCN)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C23H30Cl2N2O6/c1-4-33-23(29)20-17(8-10-31-12-13-32-11-9-26)27-14(2)18(22(28)30-3)19(20)15-6-5-7-16(24)21(15)25/h5-7,19,27H,4,8-13,26H2,1-3H3
InChIKeyDKOFDEFKNOGPFL-UHFFFAOYSA-N
MW501.41 g/mol
LogP3.33
Rot. Bonds12

About 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

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 (PubChem CID 67923005) has the molecular formula C23H30Cl2N2O6 and a molecular weight of 501.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67923005
Molecular FormulaC23H30Cl2N2O6
Molecular Weight501.41 g/mol
Exact Mass500.15
IUPAC Name3-O-ethyl 5-O-methyl 2-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-(2,3-dichlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCOCCOCCN)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C23H30Cl2N2O6/c1-4-33-23(29)20-17(8-10-31-12-13-32-11-9-26)27-14(2)18(22(28)30-3)19(20)15-6-5-7-16(24)21(15)25/h5-7,19,27H,4,8-13,26H2,1-3H3
InChIKeyDKOFDEFKNOGPFL-UHFFFAOYSA-N
XLogP3.33
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
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
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 (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 (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67922756
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(CCOCCOCCN)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 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?
The InChIKey is DKOFDEFKNOGPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N2O6/c1-4-33-23(29)20-17(8-10-31-12-13-32-11-9-26)27-14(2)18(22(28)30-3)19(20)15-6-5-7-16(24)21(15)25/h5-7,19,27H,4,8-13,26H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 501.41 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67923005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).