tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate

C22H20BrNO8 — CID 3399025

IUPACtetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccc(Br)cc3C=CC2(C)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C22H20BrNO8/c1-22-9-8-11-10-12(23)6-7-13(11)24(22)17(21(28)32-5)15(19(26)30-3)14(18(25)29-2)16(22)20(27)31-4/h6-10H,1-5H3
InChIKeyYYPDKBWJCVVLKU-UHFFFAOYSA-N
MW506.31 g/mol
LogP2.30
Rot. Bonds4

About tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate

tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate (PubChem CID 3399025) has the molecular formula C22H20BrNO8 and a molecular weight of 506.31 g/mol. Its IUPAC name is tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate
PubChem CID3399025
Molecular FormulaC22H20BrNO8
Molecular Weight506.31 g/mol
Exact Mass505.04
IUPAC Nametetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2c3ccc(Br)cc3C=CC2(C)C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C22H20BrNO8/c1-22-9-8-11-10-12(23)6-7-13(11)24(22)17(21(28)32-5)15(19(26)30-3)14(18(25)29-2)16(22)20(27)31-4/h6-10H,1-5H3
InChIKeyYYPDKBWJCVVLKU-UHFFFAOYSA-N
XLogP2.30
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.31
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate (CID 3399025) is tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate is COC(=O)C1=C(C(=O)OC)N2c3ccc(Br)cc3C=CC2(C)C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
The InChIKey is YYPDKBWJCVVLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO8/c1-22-9-8-11-10-12(23)6-7-13(11)24(22)17(21(28)32-5)15(19(26)30-3)14(18(25)29-2)16(22)20(27)31-4/h6-10H,1-5H3.
What are the key properties of tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate?
tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate has a molecular weight of 506.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 8-bromo-4a-methylbenzo[f]quinolizine-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 3399025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).