3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

C18H24N2O7 — CID 7226083

IUPAC3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1C(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C18H24N2O7/c1-10-13(16(22)25-3)15(14(11(2)19-10)17(23)26-4)18(24)27-9-12(21)20-7-5-6-8-20/h13,15H,5-9H2,1-4H3/t13?,15-/m0/s1
InChIKeyKMVOLQLFKSGGTI-WUJWULDRSA-N
MW380.40 g/mol
LogP0.48
Rot. Bonds5

About 3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate

3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 7226083) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID7226083
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1C(=O)OCC(=O)N1CCCC1
InChIInChI=1S/C18H24N2O7/c1-10-13(16(22)25-3)15(14(11(2)19-10)17(23)26-4)18(24)27-9-12(21)20-7-5-6-8-20/h13,15H,5-9H2,1-4H3/t13?,15-/m0/s1
InChIKeyKMVOLQLFKSGGTI-WUJWULDRSA-N
XLogP0.48
TPSA111.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(4-methoxyphenoxy)ethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7586940
3-O,5-O-dimethyl 4-O-[(4-propan-2-ylphenyl)methyl] (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226093
4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 4858055
4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7587158
[2-(azepan-1-yl)-2-oxoethyl] cyclohexanecarboxylate
CID 78759962
5-O-ethyl 3-O-methyl 4-ethyl-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54497590
[2-(azepan-1-yl)-2-oxoethyl] 1-acetylpiperidine-4-carboxylate
CID 78763820
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
dimethyl (4S)-4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7388257
1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135
methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1115219
dimethyl 4-(3,4-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78460235

Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (CID 7226083) is 3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@@H]1C(=O)OCC(=O)N1CCCC1.
What is the InChIKey of 3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is KMVOLQLFKSGGTI-WUJWULDRSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-10-13(16(22)25-3)15(14(11(2)19-10)17(23)26-4)18(24)27-9-12(21)20-7-5-6-8-20/h13,15H,5-9H2,1-4H3/t13?,15-/m0/s1.
What are the key properties of 3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 380.40 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-dimethyl 4-O-(2-oxo-2-pyrrolidin-1-ylethyl) (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 7226083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).