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

C20H28N2O7 — CID 7226079

IUPAC4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (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)NC1CCCCC1
InChIInChI=1S/C20H28N2O7/c1-11-15(18(24)27-3)17(16(12(2)21-11)19(25)28-4)20(26)29-10-14(23)22-13-8-6-5-7-9-13/h13,15,17H,5-10H2,1-4H3,(H,22,23)/t15?,17-/m0/s1
InChIKeyFHXCXNMCVMEGKQ-LWKPJOBUSA-N
MW408.45 g/mol
LogP1.31
Rot. Bonds6

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

4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 7226079) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID7226079
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (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)NC1CCCCC1
InChIInChI=1S/C20H28N2O7/c1-11-15(18(24)27-3)17(16(12(2)21-11)19(25)28-4)20(26)29-10-14(23)22-13-8-6-5-7-9-13/h13,15,17H,5-10H2,1-4H3,(H,22,23)/t15?,17-/m0/s1
InChIKeyFHXCXNMCVMEGKQ-LWKPJOBUSA-N
XLogP1.31
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-O-[2-(cyclohexylamino)-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-(2-methoxyethylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7226032
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
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-(4-methoxyphenoxy)ethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7586940
4-O-[(2-ethoxyphenyl)methyl] 3-O,5-O-dimethyl (4R)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate
CID 7587158
[2-(cyclohexylamino)-2-oxoethyl] 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 8646690
[2-(cyclopentylamino)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 4137428
[2-(cyclooctylamino)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23884530
[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879
bis[2-(cyclohexylamino)-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 2999823
[2-(cyclopentylamino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966386
[2-(cyclooctylamino)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24817967

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(cyclohexylamino)-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-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate (CID 7226079) is 4-O-[2-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (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)NC1CCCCC1.
What is the InChIKey of 4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is FHXCXNMCVMEGKQ-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-11-15(18(24)27-3)17(16(12(2)21-11)19(25)28-4)20(26)29-10-14(23)22-13-8-6-5-7-9-13/h13,15,17H,5-10H2,1-4H3,(H,22,23)/t15?,17-/m0/s1.
What are the key properties of 4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate?
4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 408.45 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(cyclohexylamino)-2-oxoethyl] 3-O,5-O-dimethyl (4S)-2,6-dimethyl-3,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 7226079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).