3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C21H32N2O7 — CID 3998236

IUPAC3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC(CC)CC
InChIInChI=1S/C21H32N2O7/c1-7-14(8-2)23-15(24)11-30-21(27)18-16(19(25)28-9-3)12(5)22-13(6)17(18)20(26)29-10-4/h14,18,22H,7-11H2,1-6H3,(H,23,24)
InChIKeyDCWRDGLXQQUVSS-UHFFFAOYSA-N
MW424.49 g/mol
LogP1.73
Rot. Bonds10

About 3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 3998236) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is 3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID3998236
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Name3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC(CC)CC
InChIInChI=1S/C21H32N2O7/c1-7-14(8-2)23-15(24)11-30-21(27)18-16(19(25)28-9-3)12(5)22-13(6)17(18)20(26)29-10-4/h14,18,22H,7-11H2,1-6H3,(H,23,24)
InChIKeyDCWRDGLXQQUVSS-UHFFFAOYSA-N
XLogP1.73
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O,5-O-diethyl 4-O-[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3986684
3-O,5-O-diethyl 4-O-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 32975226
4-O-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3877335
4-O-[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3637570
4-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3553337
3-O,5-O-diethyl 4-O-[2-(2-methoxyanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 23761858
[2-oxo-2-(pentan-3-ylamino)ethyl] 9H-xanthene-9-carboxylate
CID 5023194
3-O,5-O-diethyl 4-O-[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 23763126
4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 4688764
4-O-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 3434961
3-O,5-O-diethyl 4-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 16531178
4-O-[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 33294815

Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (CID 3998236) is 3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)NC(CC)CC.
What is the InChIKey of 3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is DCWRDGLXQQUVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O7/c1-7-14(8-2)23-15(24)11-30-21(27)18-16(19(25)28-9-3)12(5)22-13(6)17(18)20(26)29-10-4/h14,18,22H,7-11H2,1-6H3,(H,23,24).
What are the key properties of 3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 424.49 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-diethyl 4-O-[2-oxo-2-(pentan-3-ylamino)ethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 3998236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).