3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid

C16H17NO3 — CID 1134635

IUPAC3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid
SMILESO=C(O)CCC1=C2c3ccccc3CCN2C(=O)CC1
InChIInChI=1S/C16H17NO3/c18-14-7-5-12(6-8-15(19)20)16-13-4-2-1-3-11(13)9-10-17(14)16/h1-4H,5-10H2,(H,19,20)
InChIKeyRHIGLLWELPSXJJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.44
Rot. Bonds3

About 3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid

3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid (PubChem CID 1134635) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid
PubChem CID1134635
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid
SMILESO=C(O)CCC1=C2c3ccccc3CCN2C(=O)CC1
InChIInChI=1S/C16H17NO3/c18-14-7-5-12(6-8-15(19)20)16-13-4-2-1-3-11(13)9-10-17(14)16/h1-4H,5-10H2,(H,19,20)
InChIKeyRHIGLLWELPSXJJ-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid?
The IUPAC name of 3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid (CID 1134635) is 3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid?
The canonical SMILES for 3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid is O=C(O)CCC1=C2c3ccccc3CCN2C(=O)CC1.
What is the InChIKey of 3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid?
The InChIKey is RHIGLLWELPSXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c18-14-7-5-12(6-8-15(19)20)16-13-4-2-1-3-11(13)9-10-17(14)16/h1-4H,5-10H2,(H,19,20).
What are the key properties of 3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid?
3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizin-1-yl)propanoic acid is sourced from PubChem (CID 1134635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).