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

C57H59N7O13 — CID 91502526

IUPAC4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide)
SMILESCc1cnc(C(=O)CCC(N)=O)c(OCc2ccccc2)c1.Cc1cnc(C(=O)CCC(N)=O)c(OCc2ccccc2)c1.Cc1cnc(C(=O)O)c(OCc2ccccc2)c1.NC(=O)CCC(=O)c1ncc(O)cc1O
InChIInChI=1S/2C17H18N2O3.C14H13NO3.C9H10N2O4/c2*1-12-9-15(22-11-13-5-3-2-4-6-13)17(19-10-12)14(20)7-8-16(18)21;1-10-7-12(13(14(16)17)15-8-10)18-9-11-5-3-2-4-6-11;10-8(15)2-1-6(13)9-7(14)3-5(12)4-11-9/h2*2-6,9-10H,7-8,11H2,1H3,(H2,18,21);2-8H,9H2,1H3,(H,16,17);3-4,12,14H,1-2H2,(H2,10,15)
InChIKeyKVYZLDSBERBLRX-UHFFFAOYSA-N
MW1050.13 g/mol
LogP7.44
Rot. Bonds22

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

4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide) (PubChem CID 91502526) has the molecular formula C57H59N7O13 and a molecular weight of 1050.13 g/mol. Its IUPAC name is 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide).

Molecular Properties

Compound Name4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide)
PubChem CID91502526
Molecular FormulaC57H59N7O13
Molecular Weight1050.13 g/mol
Exact Mass1049.42
IUPAC Name4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide)
SMILESCc1cnc(C(=O)CCC(N)=O)c(OCc2ccccc2)c1.Cc1cnc(C(=O)CCC(N)=O)c(OCc2ccccc2)c1.Cc1cnc(C(=O)O)c(OCc2ccccc2)c1.NC(=O)CCC(=O)c1ncc(O)cc1O
InChIInChI=1S/2C17H18N2O3.C14H13NO3.C9H10N2O4/c2*1-12-9-15(22-11-13-5-3-2-4-6-13)17(19-10-12)14(20)7-8-16(18)21;1-10-7-12(13(14(16)17)15-8-10)18-9-11-5-3-2-4-6-11;10-8(15)2-1-6(13)9-7(14)3-5(12)4-11-9/h2*2-6,9-10H,7-8,11H2,1H3,(H2,18,21);2-8H,9H2,1H3,(H,16,17);3-4,12,14H,1-2H2,(H2,10,15)
InChIKeyKVYZLDSBERBLRX-UHFFFAOYSA-N
XLogP7.44
TPSA337.49 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001050.13
LogP ≤ 57.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide)?
The IUPAC name of 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide) (CID 91502526) is 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide).
What is the SMILES notation for 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide)?
The canonical SMILES for 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide) is Cc1cnc(C(=O)CCC(N)=O)c(OCc2ccccc2)c1.Cc1cnc(C(=O)CCC(N)=O)c(OCc2ccccc2)c1.Cc1cnc(C(=O)O)c(OCc2ccccc2)c1.NC(=O)CCC(=O)c1ncc(O)cc1O.
What is the InChIKey of 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide)?
The InChIKey is KVYZLDSBERBLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N2O3.C14H13NO3.C9H10N2O4/c2*1-12-9-15(22-11-13-5-3-2-4-6-13)17(19-10-12)14(20)7-8-16(18)21;1-10-7-12(13(14(16)17)15-8-10)18-9-11-5-3-2-4-6-11;10-8(15)2-1-6(13)9-7(14)3-5(12)4-11-9/h2*2-6,9-10H,7-8,11H2,1H3,(H2,18,21);2-8H,9H2,1H3,(H,16,17);3-4,12,14H,1-2H2,(H2,10,15).
What are the key properties of 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide)?
4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide) has a molecular weight of 1050.13 g/mol, XLogP of 7.44, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanamide;5-methyl-3-phenylmethoxypyridine-2-carboxylic acid;bis(4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanamide) is sourced from PubChem (CID 91502526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).