[(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate

C21H25N3O4 — CID 10872670

IUPAC[(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCN2[C@@H]1CC(=O)[C@H](n1cnc3ccccc3c1=O)C2(C)C
InChIInChI=1S/C21H25N3O4/c1-13(25)28-18-9-6-10-24-16(18)11-17(26)19(21(24,2)3)23-12-22-15-8-5-4-7-14(15)20(23)27/h4-5,7-8,12,16,18-19H,6,9-11H2,1-3H3/t16-,18+,19+/m1/s1
InChIKeyGVBUYPLGEBOUCO-NEWSRXKRSA-N
MW383.45 g/mol
LogP2.09
Rot. Bonds2

About [(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate

[(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate (PubChem CID 10872670) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate.

Molecular Properties

Compound Name[(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate
PubChem CID10872670
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate
SMILESCC(=O)O[C@H]1CCCN2[C@@H]1CC(=O)[C@H](n1cnc3ccccc3c1=O)C2(C)C
InChIInChI=1S/C21H25N3O4/c1-13(25)28-18-9-6-10-24-16(18)11-17(26)19(21(24,2)3)23-12-22-15-8-5-4-7-14(15)20(23)27/h4-5,7-8,12,16,18-19H,6,9-11H2,1-3H3/t16-,18+,19+/m1/s1
InChIKeyGVBUYPLGEBOUCO-NEWSRXKRSA-N
XLogP2.09
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate?
The IUPAC name of [(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate (CID 10872670) is [(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate.
What is the SMILES notation for [(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate?
The canonical SMILES for [(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate is CC(=O)O[C@H]1CCCN2[C@@H]1CC(=O)[C@H](n1cnc3ccccc3c1=O)C2(C)C.
What is the InChIKey of [(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate?
The InChIKey is GVBUYPLGEBOUCO-NEWSRXKRSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13(25)28-18-9-6-10-24-16(18)11-17(26)19(21(24,2)3)23-12-22-15-8-5-4-7-14(15)20(23)27/h4-5,7-8,12,16,18-19H,6,9-11H2,1-3H3/t16-,18+,19+/m1/s1.
What are the key properties of [(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate?
[(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate has a molecular weight of 383.45 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R,9aR)-6,6-dimethyl-8-oxo-7-(4-oxoquinazolin-3-yl)-2,3,4,7,9,9a-hexahydro-1H-quinolizin-1-yl] acetate is sourced from PubChem (CID 10872670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).