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

C27H34N2O8 — CID 144995923

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

[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 144995923) has the molecular formula C27H34N2O8 and a molecular weight of 514.58 g/mol. Its IUPAC name is [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• PubChem CID: 144995923
• Molecular Formula: C27H34N2O8
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.23
• IUPAC Name: [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• SMILES: COc1ccnc(C(=O)N[C@H]2COCC(CCCc3ccccc3)CC(C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C27H34N2O8/c1-18-14-21(11-7-10-20-8-5-4-6-9-20)15-34-16-22(27(32)37-18)29-26(31)24-25(36-17-35-19(2)30)23(33-3)12-13-28-24/h4-6,8-9,12-13,18,21-22H,7,10-11,14-17H2,1-3H3,(H,29,31)/t18?,21?,22-/m0/s1
• InChIKey: SLFLPOXQBLAQAK-UDJZJCJKSA-N
• XLogP: 3.08
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.08
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 [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (CID 144995923) is [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

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

The canonical SMILES for [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)N[C@H]2COCC(CCCc3ccccc3)CC(C)OC2=O)c1OCOC(C)=O.

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

The InChIKey is SLFLPOXQBLAQAK-UDJZJCJKSA-N. The full InChI is InChI=1S/C27H34N2O8/c1-18-14-21(11-7-10-20-8-5-4-6-9-20)15-34-16-22(27(32)37-18)29-26(31)24-25(36-17-35-19(2)30)23(33-3)12-13-28-24/h4-6,8-9,12-13,18,21-22H,7,10-11,14-17H2,1-3H3,(H,29,31)/t18?,21?,22-/m0/s1.

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

[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 514.58 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 144995923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).