[(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate

C20H23N3O5 — CID 11731782

IUPAC[(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCCN(C(C)=O)[C@@H]1CC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C20H23N3O5/c1-13(24)23-9-5-8-19(28-14(2)25)18(23)10-15(26)11-22-12-21-17-7-4-3-6-16(17)20(22)27/h3-4,6-7,12,18-19H,5,8-11H2,1-2H3/t18-,19+/m1/s1
InChIKeyLIVHHEISXZEVMF-MOPGFXCFSA-N
MW385.42 g/mol
LogP1.30
Rot. Bonds5

About [(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate

[(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate (PubChem CID 11731782) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate
PubChem CID11731782
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCCN(C(C)=O)[C@@H]1CC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C20H23N3O5/c1-13(24)23-9-5-8-19(28-14(2)25)18(23)10-15(26)11-22-12-21-17-7-4-3-6-16(17)20(22)27/h3-4,6-7,12,18-19H,5,8-11H2,1-2H3/t18-,19+/m1/s1
InChIKeyLIVHHEISXZEVMF-MOPGFXCFSA-N
XLogP1.30
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate?
The IUPAC name of [(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate (CID 11731782) is [(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate?
The canonical SMILES for [(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate is CC(=O)O[C@H]1CCCN(C(C)=O)[C@@H]1CC(=O)Cn1cnc2ccccc2c1=O.
What is the InChIKey of [(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate?
The InChIKey is LIVHHEISXZEVMF-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13(24)23-9-5-8-19(28-14(2)25)18(23)10-15(26)11-22-12-21-17-7-4-3-6-16(17)20(22)27/h3-4,6-7,12,18-19H,5,8-11H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of [(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate?
[(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate has a molecular weight of 385.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-acetyl-2-[2-oxo-3-(4-oxoquinazolin-3-yl)propyl]piperidin-3-yl] acetate is sourced from PubChem (CID 11731782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).