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

C21H19NO8 — CID 3111000

IUPACtetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3ccccc3C=CN2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H19NO8/c1-27-18(23)13-14(19(24)28-2)16-12-8-6-5-7-11(12)9-10-22(16)17(21(26)30-4)15(13)20(25)29-3/h5-10,16H,1-4H3
InChIKeyKYHISUHKDYOMRA-UHFFFAOYSA-N
MW413.38 g/mol
LogP1.27
Rot. Bonds4

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

tetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate (PubChem CID 3111000) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is tetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate
PubChem CID3111000
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Nametetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2c3ccccc3C=CN2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C21H19NO8/c1-27-18(23)13-14(19(24)28-2)16-12-8-6-5-7-11(12)9-10-22(16)17(21(26)30-4)15(13)20(25)29-3/h5-10,16H,1-4H3
InChIKeyKYHISUHKDYOMRA-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
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 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate (CID 3111000) is tetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C2c3ccccc3C=CN2C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate?
The InChIKey is KYHISUHKDYOMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8/c1-27-18(23)13-14(19(24)28-2)16-12-8-6-5-7-11(12)9-10-22(16)17(21(26)30-4)15(13)20(25)29-3/h5-10,16H,1-4H3.
What are the key properties of tetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate?
tetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate has a molecular weight of 413.38 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 11bH-benzo[h]quinolizine-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 3111000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).