tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate

C21H19NO8 — CID 56840098

IUPACtetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=Cc3ccccc3N2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H19NO8/c1-27-18(23)14-13-10-9-11-7-5-6-8-12(11)22(13)17(21(26)30-4)16(20(25)29-3)15(14)19(24)28-2/h5-10,13H,1-4H3
InChIKeyCFHWMELDCFFOIP-UHFFFAOYSA-N
MW413.38 g/mol
LogP1.14
Rot. Bonds4

About tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate

tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate (PubChem CID 56840098) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate
PubChem CID56840098
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Nametetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=Cc3ccccc3N2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H19NO8/c1-27-18(23)14-13-10-9-11-7-5-6-8-12(11)22(13)17(21(26)30-4)16(20(25)29-3)15(14)19(24)28-2/h5-10,13H,1-4H3
InChIKeyCFHWMELDCFFOIP-UHFFFAOYSA-N
XLogP1.14
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.14
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

O2,O3-diethyl O1-methyl 2,4-dimethylquinoline-1,2,3-tricarboxylate
CID 17756858
2-O-ethyl 3-O-methyl 4-(cyclohexen-1-yl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate
CID 17756879
2-O-ethyl 3-O-methyl 4-pentyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate
CID 17756882
diethyl 4-phenyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate
CID 11420296
2-O-ethyl 3-O-methyl 4-(2-methylpropyl)-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate
CID 17756853
diethyl 4-methyl-1-(trifluoromethylsulfonyl)-2H-quinoline-2,3-dicarboxylate
CID 17756855
8-BR-4A-ME-Pyrido(1,2-A)quinoline-1,2,3,4-tetracarboxylic acid tetramethyl ester
CID 3399025
dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate
CID 135003334
dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
CID 135003355
dimethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
CID 135003544
diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
CID 135003554
diethyl 8-methyl-4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
CID 135003555

Frequently Asked Questions

What is the IUPAC name of tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate (CID 56840098) is tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C2C=Cc3ccccc3N2C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The InChIKey is CFHWMELDCFFOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8/c1-27-18(23)14-13-10-9-11-7-5-6-8-12(11)22(13)17(21(26)30-4)16(20(25)29-3)15(14)19(24)28-2/h5-10,13H,1-4H3.
What are the key properties of tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate?
tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate has a molecular weight of 413.38 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 4aH-benzo[f]quinolizine-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 56840098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).