tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate

C25H27NO8 — CID 134836834

IUPACtetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2c3ccccc3C=CN2C(C(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C25H27NO8/c1-5-31-22(27)17-18(23(28)32-6-2)20-16-12-10-9-11-15(16)13-14-26(20)21(25(30)34-8-4)19(17)24(29)33-7-3/h9-14,20H,5-8H2,1-4H3
InChIKeyVGUSZWTWZIGQDH-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.83
Rot. Bonds8

About tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate

tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate (PubChem CID 134836834) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate
PubChem CID134836834
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Nametetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C2c3ccccc3C=CN2C(C(=O)OCC)=C1C(=O)OCC
InChIInChI=1S/C25H27NO8/c1-5-31-22(27)17-18(23(28)32-6-2)20-16-12-10-9-11-15(16)13-14-26(20)21(25(30)34-8-4)19(17)24(29)33-7-3/h9-14,20H,5-8H2,1-4H3
InChIKeyVGUSZWTWZIGQDH-UHFFFAOYSA-N
XLogP2.83
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

11BH-Pyrido(2,1-A)isoquinoline-1,2,3,4-tetracarboxylic acid tetramethyl ester
CID 3111000
diethyl 1-(2,2,2-trifluoroacetyl)-11bH-benzo[a]quinolizine-3,4-dicarboxylate
CID 135003789
Triethyl 4-(methylthio)-12bH-[1,4]thiazepino[5,4-a]isoquinoline-1,2,5-tricarboxylate
CID 375062
methyl 4-(methoxymethyl)-5-oxo-2-[2-(trifluoromethyl)phenyl]-2,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 15103584
tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate
CID 13017115
2-[1-(2-Oxo-propyl)-1h-isoquinolin-2-yl]but-2-enedioic acid dimethyl ester
CID 76845103
ethyl (2R,3R)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-3-phenylaziridine-2-carboxylate
CID 101478832
2-O-ethyl 3-O,4-O-dimethyl (2R,5S)-1-[(E)-4-oxo-4-phenylmethoxybut-2-en-2-yl]-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101478833
2-O-ethyl 3-O,4-O-dimethyl (2S,5R)-1-benzyl-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101762840
Diethyl 2-[1-(2,5-dihydro-4-hydroxy-2-oxofuran-3-yl)isoquinolin-2(1h)-yl]maleate
CID 129840437
Dimethyl 2-[1-(2,5-dihydro-4-hydroxy-2-oxofuran-3-yl)isoquinolin-2(1h)-yl]maleate
CID 129840554
Di-t-butyl 2-[1-(2,5-dihydro-4-hydroxy-2-oxofuran-3-yl)isoquinolin-2(1h)-yl]maleate
CID 129840610

Frequently Asked Questions

What is the IUPAC name of tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate?
The IUPAC name of tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate (CID 134836834) is tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate is CCOC(=O)C1=C(C(=O)OCC)C2c3ccccc3C=CN2C(C(=O)OCC)=C1C(=O)OCC.
What is the InChIKey of tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate?
The InChIKey is VGUSZWTWZIGQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO8/c1-5-31-22(27)17-18(23(28)32-6-2)20-16-12-10-9-11-15(16)13-14-26(20)21(25(30)34-8-4)19(17)24(29)33-7-3/h9-14,20H,5-8H2,1-4H3.
What are the key properties of tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate?
tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate has a molecular weight of 469.49 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 134836834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).