[4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene

C29H40N2O9 — CID 144877331

About [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene

[4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene (PubChem CID 144877331) has the molecular formula C29H40N2O9 and a molecular weight of 560.64 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene.

Molecular Properties

• Compound Name: [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene
• PubChem CID: 144877331
• Molecular Formula: C29H40N2O9
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.27
• IUPAC Name: [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene
• SMILES: COc1ccnc(C(=O)N[C@H]2COCC(OCC(C)C)CC(C)OC2=O)c1OCOC(C)=O.Cc1ccccc1
• InChI: InChI=1S/C22H32N2O9.C7H8/c1-13(2)9-30-16-8-14(3)33-22(27)17(11-29-10-16)24-21(26)19-20(32-12-31-15(4)25)18(28-5)6-7-23-19;1-7-5-3-2-4-6-7/h6-7,13-14,16-17H,8-12H2,1-5H3,(H,24,26);2-6H,1H3/t14?,16?,17-;/m0./s1
• InChIKey: TUCLZEUEIKVDPX-HKGFJGJSSA-N
• XLogP: 3.48
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene?

The IUPAC name of [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene (CID 144877331) is [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene.

What is the SMILES notation for [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene?

The canonical SMILES for [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene is COc1ccnc(C(=O)N[C@H]2COCC(OCC(C)C)CC(C)OC2=O)c1OCOC(C)=O.Cc1ccccc1.

What is the InChIKey of [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene?

The InChIKey is TUCLZEUEIKVDPX-HKGFJGJSSA-N. The full InChI is InChI=1S/C22H32N2O9.C7H8/c1-13(2)9-30-16-8-14(3)33-22(27)17(11-29-10-16)24-21(26)19-20(32-12-31-15(4)25)18(28-5)6-7-23-19;1-7-5-3-2-4-6-7/h6-7,13-14,16-17H,8-12H2,1-5H3,(H,24,26);2-6H,1H3/t14?,16?,17-;/m0./s1.

What are the key properties of [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene?

[4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene has a molecular weight of 560.64 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[(3S)-9-methyl-7-(2-methylpropoxy)-2-oxo-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate;toluene is sourced from PubChem (CID 144877331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).