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

C23H34N2O7 — CID 32975226

IUPAC3-O,5-O-diethyl 4-O-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 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@@H]1CCCC[C@@H]1C
InChIInChI=1S/C23H34N2O7/c1-6-30-21(27)18-14(4)24-15(5)19(22(28)31-7-2)20(18)23(29)32-12-17(26)25-16-11-9-8-10-13(16)3/h13,16,20,24H,6-12H2,1-5H3,(H,25,26)/t13-,16+/m0/s1
InChIKeyFMWXEXRVSVATDR-XJKSGUPXSA-N
MW450.53 g/mol
LogP2.12
Rot. Bonds8

About 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

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 (PubChem CID 32975226) has the molecular formula C23H34N2O7 and a molecular weight of 450.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-O,5-O-diethyl 4-O-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID32975226
Molecular FormulaC23H34N2O7
Molecular Weight450.53 g/mol
Exact Mass450.24
IUPAC Name3-O,5-O-diethyl 4-O-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 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@@H]1CCCC[C@@H]1C
InChIInChI=1S/C23H34N2O7/c1-6-30-21(27)18-14(4)24-15(5)19(22(28)31-7-2)20(18)23(29)32-12-17(26)25-16-11-9-8-10-13(16)3/h13,16,20,24H,6-12H2,1-5H3,(H,25,26)/t13-,16+/m0/s1
InChIKeyFMWXEXRVSVATDR-XJKSGUPXSA-N
XLogP2.12
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.12
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-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate with MolForge

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Related Compounds

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
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4677171
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] adamantane-2-carboxylate
CID 8519367
4-O-methyl 2-O-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557788
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
4-O-methyl 2-O-[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557790
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2693229
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is FMWXEXRVSVATDR-XJKSGUPXSA-N. The full InChI is InChI=1S/C23H34N2O7/c1-6-30-21(27)18-14(4)24-15(5)19(22(28)31-7-2)20(18)23(29)32-12-17(26)25-16-11-9-8-10-13(16)3/h13,16,20,24H,6-12H2,1-5H3,(H,25,26)/t13-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.53 g/mol, XLogP of 2.12, 8 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-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 32975226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).