[2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

C32H36N2O8 — CID 123411246

About [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate

[2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 123411246) has the molecular formula C32H36N2O8 and a molecular weight of 576.65 g/mol. Its IUPAC name is [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• PubChem CID: 123411246
• Molecular Formula: C32H36N2O8
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.25
• IUPAC Name: [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• SMILES: COc1ccnc(C(=O)NC2CCCC(Cc3ccccc3)C(Oc3ccccc3)C(C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C32H36N2O8/c1-21-29(42-25-14-8-5-9-15-25)24(19-23-11-6-4-7-12-23)13-10-16-26(32(37)41-21)34-31(36)28-30(40-20-39-22(2)35)27(38-3)17-18-33-28/h4-9,11-12,14-15,17-18,21,24,26,29H,10,13,16,19-20H2,1-3H3,(H,34,36)
• InChIKey: JCSUBUXXEDMAOR-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 123411246) is [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)NC2CCCC(Cc3ccccc3)C(Oc3ccccc3)C(C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The InChIKey is JCSUBUXXEDMAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O8/c1-21-29(42-25-14-8-5-9-15-25)24(19-23-11-6-4-7-12-23)13-10-16-26(32(37)41-21)34-31(36)28-30(40-20-39-22(2)35)27(38-3)17-18-33-28/h4-9,11-12,14-15,17-18,21,24,26,29H,10,13,16,19-20H2,1-3H3,(H,34,36).

What are the key properties of [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

[2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 576.65 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7-benzyl-9-methyl-2-oxo-8-phenoxyoxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 123411246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).