methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid

C66H74N4O16 — CID 90703523

IUPACmethyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid
SMILESCOC(=O)C(C)(C)CC(=O)c1ncc(C)cc1OCc1ccccc1.COC(=O)C(C)(C)CC(=O)c1ncc(C)cc1OCc1ccccc1.COC(=O)C(C)(C)CC(=O)c1ncc(O)cc1O.Cc1cnc(C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/2C20H23NO4.C14H13NO3.C12H15NO5/c2*1-14-10-17(25-13-15-8-6-5-7-9-15)18(21-12-14)16(22)11-20(2,3)19(23)24-4;1-10-7-12(13(14(16)17)15-8-10)18-9-11-5-3-2-4-6-11;1-12(2,11(17)18-3)5-9(16)10-8(15)4-7(14)6-13-10/h2*5-10,12H,11,13H2,1-4H3;2-8H,9H2,1H3,(H,16,17);4,6,14-15H,5H2,1-3H3
InChIKeyMDEKYUWESVMNEL-UHFFFAOYSA-N
MW1179.33 g/mol
LogP11.41
Rot. Bonds22

About methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid

methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid (PubChem CID 90703523) has the molecular formula C66H74N4O16 and a molecular weight of 1179.33 g/mol. Its IUPAC name is methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid
PubChem CID90703523
Molecular FormulaC66H74N4O16
Molecular Weight1179.33 g/mol
Exact Mass1178.51
IUPAC Namemethyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid
SMILESCOC(=O)C(C)(C)CC(=O)c1ncc(C)cc1OCc1ccccc1.COC(=O)C(C)(C)CC(=O)c1ncc(C)cc1OCc1ccccc1.COC(=O)C(C)(C)CC(=O)c1ncc(O)cc1O.Cc1cnc(C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/2C20H23NO4.C14H13NO3.C12H15NO5/c2*1-14-10-17(25-13-15-8-6-5-7-9-15)18(21-12-14)16(22)11-20(2,3)19(23)24-4;1-10-7-12(13(14(16)17)15-8-10)18-9-11-5-3-2-4-6-11;1-12(2,11(17)18-3)5-9(16)10-8(15)4-7(14)6-13-10/h2*5-10,12H,11,13H2,1-4H3;2-8H,9H2,1H3,(H,16,17);4,6,14-15H,5H2,1-3H3
InChIKeyMDEKYUWESVMNEL-UHFFFAOYSA-N
XLogP11.41
TPSA287.12 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.33
LogP ≤ 511.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid?
The IUPAC name of methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid (CID 90703523) is methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid.
What is the SMILES notation for methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid?
The canonical SMILES for methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid is COC(=O)C(C)(C)CC(=O)c1ncc(C)cc1OCc1ccccc1.COC(=O)C(C)(C)CC(=O)c1ncc(C)cc1OCc1ccccc1.COC(=O)C(C)(C)CC(=O)c1ncc(O)cc1O.Cc1cnc(C(=O)O)c(OCc2ccccc2)c1.
What is the InChIKey of methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid?
The InChIKey is MDEKYUWESVMNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H23NO4.C14H13NO3.C12H15NO5/c2*1-14-10-17(25-13-15-8-6-5-7-9-15)18(21-12-14)16(22)11-20(2,3)19(23)24-4;1-10-7-12(13(14(16)17)15-8-10)18-9-11-5-3-2-4-6-11;1-12(2,11(17)18-3)5-9(16)10-8(15)4-7(14)6-13-10/h2*5-10,12H,11,13H2,1-4H3;2-8H,9H2,1H3,(H,16,17);4,6,14-15H,5H2,1-3H3.
What are the key properties of methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid?
methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid has a molecular weight of 1179.33 g/mol, XLogP of 11.41, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dihydroxy-2-pyridinyl)-2,2-dimethyl-4-oxobutanoate;bis(methyl 2,2-dimethyl-4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid is sourced from PubChem (CID 90703523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).