[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate

C27H30N2O9 — CID 6474917

IUPAC[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1C(C)OC(=O)C(NC(=O)c2nccc(OC)c2O)COC(=O)C1Cc1ccccc1
InChIInChI=1S/C27H30N2O9/c1-5-15(2)25(32)38-23-16(3)37-27(34)19(29-24(31)21-22(30)20(35-4)11-12-28-21)14-36-26(33)18(23)13-17-9-7-6-8-10-17/h5-12,16,18-19,23,30H,13-14H2,1-4H3,(H,29,31)/b15-5-
InChIKeyNRCFYQYMBDTOBT-WCSRMQSCSA-N
MW526.54 g/mol
LogP2.12
Rot. Bonds7

About [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate

[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate (PubChem CID 6474917) has the molecular formula C27H30N2O9 and a molecular weight of 526.54 g/mol. Its IUPAC name is [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate
PubChem CID6474917
Molecular FormulaC27H30N2O9
Molecular Weight526.54 g/mol
Exact Mass526.20
IUPAC Name[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC1C(C)OC(=O)C(NC(=O)c2nccc(OC)c2O)COC(=O)C1Cc1ccccc1
InChIInChI=1S/C27H30N2O9/c1-5-15(2)25(32)38-23-16(3)37-27(34)19(29-24(31)21-22(30)20(35-4)11-12-28-21)14-36-26(33)18(23)13-17-9-7-6-8-10-17/h5-12,16,18-19,23,30H,13-14H2,1-4H3,(H,29,31)/b15-5-
InChIKeyNRCFYQYMBDTOBT-WCSRMQSCSA-N
XLogP2.12
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate (CID 6474917) is [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC1C(C)OC(=O)C(NC(=O)c2nccc(OC)c2O)COC(=O)C1Cc1ccccc1.
What is the InChIKey of [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is NRCFYQYMBDTOBT-WCSRMQSCSA-N. The full InChI is InChI=1S/C27H30N2O9/c1-5-15(2)25(32)38-23-16(3)37-27(34)19(29-24(31)21-22(30)20(35-4)11-12-28-21)14-36-26(33)18(23)13-17-9-7-6-8-10-17/h5-12,16,18-19,23,30H,13-14H2,1-4H3,(H,29,31)/b15-5-.
What are the key properties of [8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate?
[8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 526.54 g/mol, XLogP of 2.12, 7 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-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 6474917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).