ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate

C16H17NO3 — CID 102116008

IUPACethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate
SMILESCCOC(=O)C1=C2c3ccccc3CCN2C(=O)CC1
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)13-7-8-14(18)17-10-9-11-5-3-4-6-12(11)15(13)17/h3-6H,2,7-10H2,1H3
InChIKeyHKNZPTZUKHXZMB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.14
Rot. Bonds2

About ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate

ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate (PubChem CID 102116008) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate
PubChem CID102116008
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate
SMILESCCOC(=O)C1=C2c3ccccc3CCN2C(=O)CC1
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)13-7-8-14(18)17-10-9-11-5-3-4-6-12(11)15(13)17/h3-6H,2,7-10H2,1H3
InChIKeyHKNZPTZUKHXZMB-UHFFFAOYSA-N
XLogP2.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate?
The IUPAC name of ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate (CID 102116008) is ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate?
The canonical SMILES for ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate is CCOC(=O)C1=C2c3ccccc3CCN2C(=O)CC1.
What is the InChIKey of ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate?
The InChIKey is HKNZPTZUKHXZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-20-16(19)13-7-8-14(18)17-10-9-11-5-3-4-6-12(11)15(13)17/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate?
ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2,3,6,7-tetrahydrobenzo[a]quinolizine-1-carboxylate is sourced from PubChem (CID 102116008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).