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

C32H36N2O7 — CID 123466425

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

[2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (PubChem CID 123466425) has the molecular formula C32H36N2O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is [2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• PubChem CID: 123466425
• Molecular Formula: C32H36N2O7
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.25
• IUPAC Name: [2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
• SMILES: COc1ccnc(C(=O)NC2CCCC(Cc3ccccc3)C(c3ccccc3)C(C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C32H36N2O7/c1-21-28(24-13-8-5-9-14-24)25(19-23-11-6-4-7-12-23)15-10-16-26(32(37)41-21)34-31(36)29-30(40-20-39-22(2)35)27(38-3)17-18-33-29/h4-9,11-14,17-18,21,25-26,28H,10,15-16,19-20H2,1-3H3,(H,34,36)
• InChIKey: GPHFGVCQBSJOLM-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate (CID 123466425) is [2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate.

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

The canonical SMILES for [2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)NC2CCCC(Cc3ccccc3)C(c3ccccc3)C(C)OC2=O)c1OCOC(C)=O.

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

The InChIKey is GPHFGVCQBSJOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O7/c1-21-28(24-13-8-5-9-14-24)25(19-23-11-6-4-7-12-23)15-10-16-26(32(37)41-21)34-31(36)29-30(40-20-39-22(2)35)27(38-3)17-18-33-29/h4-9,11-14,17-18,21,25-26,28H,10,15-16,19-20H2,1-3H3,(H,34,36).

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

[2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate has a molecular weight of 560.65 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7-benzyl-9-methyl-2-oxo-8-phenyloxonan-3-yl)carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 123466425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).