[3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C29H35FN2O10 — CID 123367677

About [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 123367677) has the molecular formula C29H35FN2O10 and a molecular weight of 590.60 g/mol. Its IUPAC name is [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 123367677
• Molecular Formula: C29H35FN2O10
• Molecular Weight: 590.60 g/mol
• Exact Mass: 590.23
• IUPAC Name: [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: COc1ccnc(C(=O)NC2COCC(Cc3ccc(F)cc3)C(OC(=O)C(C)C)C(C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C29H35FN2O10/c1-16(2)28(35)42-25-17(3)41-29(36)22(14-38-13-20(25)12-19-6-8-21(30)9-7-19)32-27(34)24-26(40-15-39-18(4)33)23(37-5)10-11-31-24/h6-11,16-17,20,22,25H,12-15H2,1-5H3,(H,32,34)
• InChIKey: AJKVYUJJNYBYPU-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 148.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.60
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The IUPAC name of [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 123367677) is [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

What is the SMILES notation for [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The canonical SMILES for [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate is COc1ccnc(C(=O)NC2COCC(Cc3ccc(F)cc3)C(OC(=O)C(C)C)C(C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The InChIKey is AJKVYUJJNYBYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O10/c1-16(2)28(35)42-25-17(3)41-29(36)22(14-38-13-20(25)12-19-6-8-21(30)9-7-19)32-27(34)24-26(40-15-39-18(4)33)23(37-5)10-11-31-24/h6-11,16-17,20,22,25H,12-15H2,1-5H3,(H,32,34).

What are the key properties of [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

[3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 590.60 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-[(4-fluorophenyl)methyl]-6-methyl-4-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 123367677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).