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

C28H25NO8 — CID 57203193

IUPACtetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=CC2(Cc2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C28H25NO8/c1-34-24(30)20-21(25(31)35-2)23(27(33)37-4)29-19-13-9-8-12-18(19)14-15-28(29,22(20)26(32)36-3)16-17-10-6-5-7-11-17/h5-15H,16H2,1-4H3
InChIKeyNMJCYSYKVZGVOY-UHFFFAOYSA-N
MW503.51 g/mol
LogP2.76
Rot. Bonds6

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

tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate (PubChem CID 57203193) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate
PubChem CID57203193
Molecular FormulaC28H25NO8
Molecular Weight503.51 g/mol
Exact Mass503.16
IUPAC Nametetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccccc3C=CC2(Cc2ccccc2)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C28H25NO8/c1-34-24(30)20-21(25(31)35-2)23(27(33)37-4)29-19-13-9-8-12-18(19)14-15-28(29,22(20)26(32)36-3)16-17-10-6-5-7-11-17/h5-15H,16H2,1-4H3
InChIKeyNMJCYSYKVZGVOY-UHFFFAOYSA-N
XLogP2.76
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 52.76
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
Dimethyl 2,3,6-triphenyl-3-azabicyclo[5.2.0]nona-1,4,6-triene-4,5-dicarboxylate
CID 10790259
trimethyl (2R,5S)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 11292752
trimethyl (2R,5S)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101254394
Dimethyl 1-(4-methylphenyl)-4,6,6-triphenylpyridine-2,3-dicarboxylate
CID 102529388
trimethyl (2S,5R)-1,5-diphenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003382
trimethyl (2S,5R)-5-(4-methylphenyl)-1-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 135003407
diethyl 2-methyl-1,2-diphenyl-3H-pyrrole-4,5-dicarboxylate
CID 164684717
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
2,3-Pyridinedicarboxylic acid, 1,6-dihydro-6-oxo-1,4,5-triphenyl-, dimethyl ester
CID 634902
4A,6,8-Tri-ME-pyrido(1,2-A)quinoline-1,2,3,4-tetracarboxylic acid tetra-ME ester
CID 4248128

Frequently Asked Questions

What is the IUPAC name of tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate (CID 57203193) is tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccccc3C=CC2(Cc2ccccc2)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The InChIKey is NMJCYSYKVZGVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO8/c1-34-24(30)20-21(25(31)35-2)23(27(33)37-4)29-19-13-9-8-12-18(19)14-15-28(29,22(20)26(32)36-3)16-17-10-6-5-7-11-17/h5-15H,16H2,1-4H3.
What are the key properties of tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate has a molecular weight of 503.51 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 4a-benzylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 57203193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).