[8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C26H28N2O9 — CID 20821416

IUPAC[8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCc1ccnc(C(=O)NC2C(=O)OC(=O)C(Cc3ccccc3)C(OC(=O)C(C)C)C(C)OC2=O)c1O
InChIInChI=1S/C26H28N2O9/c1-13(2)23(31)36-21-15(4)35-25(33)19(28-22(30)18-20(29)14(3)10-11-27-18)26(34)37-24(32)17(21)12-16-8-6-5-7-9-16/h5-11,13,15,17,19,21,29H,12H2,1-4H3,(H,28,30)
InChIKeyXMGRXMJOOPATBH-UHFFFAOYSA-N
MW512.52 g/mol
LogP1.64
Rot. Bonds6

About [8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 20821416) has the molecular formula C26H28N2O9 and a molecular weight of 512.52 g/mol. Its IUPAC name is [8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
PubChem CID20821416
Molecular FormulaC26H28N2O9
Molecular Weight512.52 g/mol
Exact Mass512.18
IUPAC Name[8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
SMILESCc1ccnc(C(=O)NC2C(=O)OC(=O)C(Cc3ccccc3)C(OC(=O)C(C)C)C(C)OC2=O)c1O
InChIInChI=1S/C26H28N2O9/c1-13(2)23(31)36-21-15(4)35-25(33)19(28-22(30)18-20(29)14(3)10-11-27-18)26(34)37-24(32)17(21)12-16-8-6-5-7-9-16/h5-11,13,15,17,19,21,29H,12H2,1-4H3,(H,28,30)
InChIKeyXMGRXMJOOPATBH-UHFFFAOYSA-N
XLogP1.64
TPSA158.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The IUPAC name of [8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 20821416) is [8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The canonical SMILES for [8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is Cc1ccnc(C(=O)NC2C(=O)OC(=O)C(Cc3ccccc3)C(OC(=O)C(C)C)C(C)OC2=O)c1O.
What is the InChIKey of [8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
The InChIKey is XMGRXMJOOPATBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O9/c1-13(2)23(31)36-21-15(4)35-25(33)19(28-22(30)18-20(29)14(3)10-11-27-18)26(34)37-24(32)17(21)12-16-8-6-5-7-9-16/h5-11,13,15,17,19,21,29H,12H2,1-4H3,(H,28,30).
What are the key properties of [8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?
[8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 512.52 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-benzyl-3-[(3-hydroxy-4-methylpyridine-2-carbonyl)amino]-6-methyl-2,4,9-trioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 20821416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).