(-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate

C26H34Cl2N2O12 — CID 15086836

IUPAC2,3-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
SMILESCCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)COCCOCCN.C(C(C(=O)O)O)(C(=O)O)O
InChIInChI=1S/C22H28Cl2N2O6.C4H6O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24;5-1(3(7)8)2(6)4(9)10/h5-7,18,26H,4,8-12,25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyLKFLYCNXQSCXIV-UHFFFAOYSA-N
MW637.50 g/mol
LogP—
Rot. Bonds16

About (-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate

(-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate (PubChem CID 15086836) has the molecular formula C26H34Cl2N2O12 and a molecular weight of 637.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name(-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate
PubChem CID15086836
Molecular FormulaC26H34Cl2N2O12
Molecular Weight637.50 g/mol
Exact Mass636.15
IUPAC Name2,3-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
SMILESCCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)COCCOCCN.C(C(C(=O)O)O)(C(=O)O)O
InChIInChI=1S/C22H28Cl2N2O6.C4H6O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24;5-1(3(7)8)2(6)4(9)10/h5-7,18,26H,4,8-12,25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyLKFLYCNXQSCXIV-UHFFFAOYSA-N
XLogP—
TPSA224.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms42
Complexity861

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate?
The IUPAC name of (-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate (CID 15086836) is 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.
What is the SMILES notation for (-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate?
The canonical SMILES for (-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate is CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)COCCOCCN.C(C(C(=O)O)O)(C(=O)O)O.
What is the InChIKey of (-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate?
The InChIKey is LKFLYCNXQSCXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N2O6.C4H6O6/c1-4-32-22(28)19-16(12-31-11-10-30-9-8-25)26-13(2)17(21(27)29-3)18(19)14-6-5-7-15(23)20(14)24;5-1(3(7)8)2(6)4(9)10/h5-7,18,26H,4,8-12,25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of (-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate?
(-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate has a molecular weight of 637.50 g/mol, XLogP of not available, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (-)-2-{[2-(2-Aminoethoxy)ethoxy]methyl}-4-(2,3-dichlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridine (+)-tartrate is sourced from PubChem (CID 15086836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).