[5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate

C23H27N3O7 — CID 90670148

IUPAC[5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate
SMILESCCNC(=O)c1noc2c1CN(C(=O)c1cc(C(C)C)c(OC(C)=O)cc1OC(C)=O)CC2
InChIInChI=1S/C23H27N3O7/c1-6-24-22(29)21-17-11-26(8-7-18(17)33-25-21)23(30)16-9-15(12(2)3)19(31-13(4)27)10-20(16)32-14(5)28/h9-10,12H,6-8,11H2,1-5H3,(H,24,29)
InChIKeyODROSKRSIBGZOF-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.60
Rot. Bonds6

About [5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate

[5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate (PubChem CID 90670148) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is [5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate.

Molecular Properties

Compound Name[5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate
PubChem CID90670148
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name[5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate
SMILESCCNC(=O)c1noc2c1CN(C(=O)c1cc(C(C)C)c(OC(C)=O)cc1OC(C)=O)CC2
InChIInChI=1S/C23H27N3O7/c1-6-24-22(29)21-17-11-26(8-7-18(17)33-25-21)23(30)16-9-15(12(2)3)19(31-13(4)27)10-20(16)32-14(5)28/h9-10,12H,6-8,11H2,1-5H3,(H,24,29)
InChIKeyODROSKRSIBGZOF-UHFFFAOYSA-N
XLogP2.60
TPSA128.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate?
The IUPAC name of [5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate (CID 90670148) is [5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate.
What is the SMILES notation for [5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate?
The canonical SMILES for [5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate is CCNC(=O)c1noc2c1CN(C(=O)c1cc(C(C)C)c(OC(C)=O)cc1OC(C)=O)CC2.
What is the InChIKey of [5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate?
The InChIKey is ODROSKRSIBGZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-6-24-22(29)21-17-11-26(8-7-18(17)33-25-21)23(30)16-9-15(12(2)3)19(31-13(4)27)10-20(16)32-14(5)28/h9-10,12H,6-8,11H2,1-5H3,(H,24,29).
What are the key properties of [5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate?
[5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate has a molecular weight of 457.48 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-4-[3-(ethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-2-propan-2-ylphenyl] acetate is sourced from PubChem (CID 90670148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).