ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate

C16H17NO3 — CID 102267026

IUPACethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2Cc3ccccc3CC2CC1=O
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)14-10-17-9-12-6-4-3-5-11(12)7-13(17)8-15(14)18/h3-6,10,13H,2,7-9H2,1H3
InChIKeyXXYZHHZDNNKNBC-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.83
Rot. Bonds2

About ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate

ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate (PubChem CID 102267026) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate
PubChem CID102267026
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2Cc3ccccc3CC2CC1=O
InChIInChI=1S/C16H17NO3/c1-2-20-16(19)14-10-17-9-12-6-4-3-5-11(12)7-13(17)8-15(14)18/h3-6,10,13H,2,7-9H2,1H3
InChIKeyXXYZHHZDNNKNBC-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

15-Methyl-8-aza-16-oxagona-1,3,5(10),13-tetraen-17-one
CID 125981
US10584134, Example 1-9
CID 68085254
12-Methyl-13-oxa-10-azatetracyclo[8.7.0.0{2,7}.0{11,15}]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione
CID 3637112
methyl (4E,11bR)-4-(2-methoxy-2-oxoethylidene)-1,2,3,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 134837015
ethyl (E)-3-[1-(2-oxopropyl)-1H-isoquinolin-2-yl]prop-2-enoate
CID 135003344
Ethyl 9,10-difluoro-6-methyl-2-oxo-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
CID 11301669
ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate
CID 6139886
4-Methyl-5-oxa-1-azatetracyclo[8.8.0.0{2,7}.0{11,16}]octadeca-2(7),11(16),12,14-tetraen-6-one
CID 3733041
ethyl (6S)-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 11737655
Methyl 1-ethyl-2-naphthalen-2-yl-4-oxo-2,3-dihydropyridine-5-carboxylate
CID 57175904
Ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
CID 58049364
5-(r,s)-Methyl-1-oxo-6,7-dihydro-1h,5h-pyrido[3,2,1-ij]quinoline-2-carboxylic acid ethyl ester
CID 68923915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate (CID 102267026) is ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate is CCOC(=O)C1=CN2Cc3ccccc3CC2CC1=O.
What is the InChIKey of ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate?
The InChIKey is XXYZHHZDNNKNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-20-16(19)14-10-17-9-12-6-4-3-5-11(12)7-13(17)8-15(14)18/h3-6,10,13H,2,7-9H2,1H3.
What are the key properties of ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate?
ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1,6,11,11a-tetrahydrobenzo[b]quinolizine-3-carboxylate is sourced from PubChem (CID 102267026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).