4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

C17H24N2O8 — CID 7226032

IUPAC4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOCCNC(=O)COC(=O)[C@@H]1C(C(=O)OC)=C(C)N=C(C)C1C(=O)OC
InChIInChI=1S/C17H24N2O8/c1-9-12(15(21)25-4)14(13(10(2)19-9)16(22)26-5)17(23)27-8-11(20)18-6-7-24-3/h12,14H,6-8H2,1-5H3,(H,18,20)/t12?,14-/m0/s1
InChIKeyKFAABMQLJPFJCW-PYMCNQPYSA-N
MW384.39 g/mol
LogP-0.38
Rot. Bonds8

About 4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 7226032) has the molecular formula C17H24N2O8 and a molecular weight of 384.39 g/mol. Its IUPAC name is 4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID7226032
Molecular FormulaC17H24N2O8
Molecular Weight384.39 g/mol
Exact Mass384.15
IUPAC Name4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOCCNC(=O)COC(=O)[C@@H]1C(C(=O)OC)=C(C)N=C(C)C1C(=O)OC
InChIInChI=1S/C17H24N2O8/c1-9-12(15(21)25-4)14(13(10(2)19-9)16(22)26-5)17(23)27-8-11(20)18-6-7-24-3/h12,14H,6-8H2,1-5H3,(H,18,20)/t12?,14-/m0/s1
InChIKeyKFAABMQLJPFJCW-PYMCNQPYSA-N
XLogP-0.38
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate with MolForge

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Related Compounds

4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226079
4-O-[2-(4-methoxyphenoxy)ethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7586940
4-O-[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226047
4-O-[2-(2-fluorophenyl)-2-oxoethyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226091
(4S)-3,5-bis(methoxycarbonyl)-2,6-dimethyl-3,4-dihydropyridine-4-carboxylate
CID 6936356
4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7587158
[2-(2-methoxyethylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633614
[2-(2-methoxyethylamino)-2-oxoethyl] (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7979015
[2-(2-methoxyethylamino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7702375
[2-(2-methoxyethylamino)-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605351
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-2-methylbenzoate
CID 61485788
[2-(2-methoxyethylamino)-2-oxoethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617788

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (CID 7226032) is 4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is COCCNC(=O)COC(=O)[C@@H]1C(C(=O)OC)=C(C)N=C(C)C1C(=O)OC.
What is the InChIKey of 4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is KFAABMQLJPFJCW-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H24N2O8/c1-9-12(15(21)25-4)14(13(10(2)19-9)16(22)26-5)17(23)27-8-11(20)18-6-7-24-3/h12,14H,6-8H2,1-5H3,(H,18,20)/t12?,14-/m0/s1.
What are the key properties of 4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 384.39 g/mol, XLogP of -0.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 7226032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).