3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H33ClN2O4 — CID 67922756

IUPAC3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCCCCCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C24H33ClN2O4/c1-4-31-24(29)22-19(14-8-6-5-7-11-15-26)27-16(2)20(23(28)30-3)21(22)17-12-9-10-13-18(17)25/h9-10,12-13,21,27H,4-8,11,14-15,26H2,1-3H3/t21-/m0/s1
InChIKeyNONZYHKKXLLZCY-NRFANRHFSA-N
MW448.99 g/mol
LogP4.59
Rot. Bonds11

About 3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67922756) has the molecular formula C24H33ClN2O4 and a molecular weight of 448.99 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67922756
Molecular FormulaC24H33ClN2O4
Molecular Weight448.99 g/mol
Exact Mass448.21
IUPAC Name3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCCCCCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C24H33ClN2O4/c1-4-31-24(29)22-19(14-8-6-5-7-11-15-26)27-16(2)20(23(28)30-3)21(22)17-12-9-10-13-18(17)25/h9-10,12-13,21,27H,4-8,11,14-15,26H2,1-3H3/t21-/m0/s1
InChIKeyNONZYHKKXLLZCY-NRFANRHFSA-N
XLogP4.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.99
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-(2,2-dicyclopropylethyl) 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67922965
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 (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;hydrochloride
CID 25054368
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
ethyl 2-(4-aminobutyl)-4-(2-chlorophenyl)-6-methyl-5-propanoyl-1,4-dihydropyridine-3-carboxylate;2-methylhexane
CID 142855793
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 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
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

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67922756) is 3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CCCCCCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.
What is the InChIKey of 3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NONZYHKKXLLZCY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H33ClN2O4/c1-4-31-24(29)22-19(14-8-6-5-7-11-15-26)27-16(2)20(23(28)30-3)21(22)17-12-9-10-13-18(17)25/h9-10,12-13,21,27H,4-8,11,14-15,26H2,1-3H3/t21-/m0/s1.
What are the key properties of 3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 448.99 g/mol, XLogP of 4.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl (4S)-2-(7-aminoheptyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67922756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).