4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

C23H34N2O7 — CID 4688764

IUPAC4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 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)N(C)C1CCCCC1
InChIInChI=1S/C23H34N2O7/c1-6-30-21(27)18-14(3)24-15(4)19(22(28)31-7-2)20(18)23(29)32-13-17(26)25(5)16-11-9-8-10-12-16/h16,20,24H,6-13H2,1-5H3
InChIKeyNLAXCXJPJGOJBF-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.21
Rot. Bonds8

About 4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate

4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 4688764) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is 4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID4688764
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Name4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 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)N(C)C1CCCCC1
InChIInChI=1S/C23H34N2O7/c1-6-30-21(27)18-14(3)24-15(4)19(22(28)31-7-2)20(18)23(29)32-13-17(26)25(5)16-11-9-8-10-12-16/h16,20,24H,6-13H2,1-5H3
InChIKeyNLAXCXJPJGOJBF-UHFFFAOYSA-N
XLogP2.21
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 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) is 4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 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)N(C)C1CCCCC1.
What is the InChIKey of 4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is NLAXCXJPJGOJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O7/c1-6-30-21(27)18-14(3)24-15(4)19(22(28)31-7-2)20(18)23(29)32-13-17(26)25(5)16-11-9-8-10-12-16/h16,20,24H,6-13H2,1-5H3.
What are the key properties of 4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 450.53 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-O,5-O-diethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 4688764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).