(4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

C17H19ClN4O3 — CID 59046560

IUPAC(4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C(COCCN=[N+]=[N-])N1
InChIInChI=1S/C17H19ClN4O3/c1-10-11(2)21-14(9-25-8-7-20-22-19)16(17(23)24)15(10)12-5-3-4-6-13(12)18/h3-6,15,21H,7-9H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyGDAZLSJZHNUYHI-HNNXBMFYSA-N
MW362.82 g/mol
LogP3.99
Rot. Bonds7

About (4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

(4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 59046560) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is (4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID59046560
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name(4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C(COCCN=[N+]=[N-])N1
InChIInChI=1S/C17H19ClN4O3/c1-10-11(2)21-14(9-25-8-7-20-22-19)16(17(23)24)15(10)12-5-3-4-6-13(12)18/h3-6,15,21H,7-9H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyGDAZLSJZHNUYHI-HNNXBMFYSA-N
XLogP3.99
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 11612291
ethyl 2-[2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
CID 142855801
ethyl 6-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-2-methoxy-4,5-dihydropyrimidine-5-carboxylate
CID 91113252
4-(2-chlorophenyl)-6-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-5-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 69455527
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 20789398
ethyl 4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-2-(propoxymethyl)-1,4-dihydropyridine-3-carboxylate
CID 59107092
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid
CID 10175242
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
benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 161402799

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of (4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 59046560) is (4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for (4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for (4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C)[C@@H](c2ccccc2Cl)C(C(=O)O)=C(COCCN=[N+]=[N-])N1.
What is the InChIKey of (4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is GDAZLSJZHNUYHI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-10-11(2)21-14(9-25-8-7-20-22-19)16(17(23)24)15(10)12-5-3-4-6-13(12)18/h3-6,15,21H,7-9H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
(4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 362.82 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2-azidoethoxymethyl)-4-(2-chlorophenyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 59046560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).