tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate

C25H27NO8 — CID 44721831

IUPACtetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate
SMILESCCC(C)C12C=Cc3ccccc3N1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C25H27NO8/c1-7-14(2)25-13-12-15-10-8-9-11-16(15)26(25)20(24(30)34-6)18(22(28)32-4)17(21(27)31-3)19(25)23(29)33-5/h8-14H,7H2,1-6H3
InChIKeyAGRJECKTXUOLLP-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.56
Rot. Bonds6

About tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate

tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate (PubChem CID 44721831) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate
PubChem CID44721831
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Nametetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate
SMILESCCC(C)C12C=Cc3ccccc3N1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C25H27NO8/c1-7-14(2)25-13-12-15-10-8-9-11-16(15)26(25)20(24(30)34-6)18(22(28)32-4)17(21(27)31-3)19(25)23(29)33-5/h8-14H,7H2,1-6H3
InChIKeyAGRJECKTXUOLLP-UHFFFAOYSA-N
XLogP2.56
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.56
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
8-BR-4A-ME-Pyrido(1,2-A)quinoline-1,2,3,4-tetracarboxylic acid tetramethyl ester
CID 3399025
trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101254394
trimethyl (2S,5R)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003382
Tetramethyl 1-phenyl-6-(2-phenylethyl)-1,6-dihydro-2,3,4,5-pyridinetetracarboxylate
CID 11834993
Tetramethyl 1-phenyl-6-(2-phenylvinyl)-1,6-dihydro-2,3,4,5-pyridinetetracarboxylate
CID 145919035
4A,6,8-Tri-ME-pyrido(1,2-A)quinoline-1,2,3,4-tetracarboxylic acid tetra-ME ester
CID 4248128
4A,8-Dimethyl-4AH-pyrido(1,2-A)quinoline-tetracarboxylic acid tetramethyl ester
CID 5065893
Dimethyl 2'-[2,5-dimethyl-3,4-bis(methoxycarbonyl)-6,7-benzo-1H-azepin-1-yl]maleate
CID 5374948
diethyl 1-methyl-4-phenyl-2H-quinoline-2,3-dicarboxylate
CID 10832664
diethyl 5-acetyl-6-methyl-1-(2-methylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 44551355
Tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate
CID 57203193

Frequently Asked Questions

What is the IUPAC name of tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate (CID 44721831) is tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate is CCC(C)C12C=Cc3ccccc3N1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The InChIKey is AGRJECKTXUOLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO8/c1-7-14(2)25-13-12-15-10-8-9-11-16(15)26(25)20(24(30)34-6)18(22(28)32-4)17(21(27)31-3)19(25)23(29)33-5/h8-14H,7H2,1-6H3.
What are the key properties of tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate has a molecular weight of 469.49 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 4a-butan-2-ylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 44721831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).