tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate

C19H21NO8 — CID 7309333

IUPACtetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C(C)=CC(C)=CN2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H21NO8/c1-9-7-10(2)14-12(17(22)26-4)11(16(21)25-3)13(18(23)27-5)15(19(24)28-6)20(14)8-9/h7-8,14H,1-6H3/t14-/m0/s1
InChIKeyNIAYDOWGZDIMJA-AWEZNQCLSA-N
MW391.38 g/mol
LogP0.78
Rot. Bonds4

About tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate

tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate (PubChem CID 7309333) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
PubChem CID7309333
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Nametetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C(C)=CC(C)=CN2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H21NO8/c1-9-7-10(2)14-12(17(22)26-4)11(16(21)25-3)13(18(23)27-5)15(19(24)28-6)20(14)8-9/h7-8,14H,1-6H3/t14-/m0/s1
InChIKeyNIAYDOWGZDIMJA-AWEZNQCLSA-N
XLogP0.78
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 50.78
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 (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate (CID 7309333) is tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C(C)=CC(C)=CN2C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
The InChIKey is NIAYDOWGZDIMJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO8/c1-9-7-10(2)14-12(17(22)26-4)11(16(21)25-3)13(18(23)27-5)15(19(24)28-6)20(14)8-9/h7-8,14H,1-6H3/t14-/m0/s1.
What are the key properties of tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate has a molecular weight of 391.38 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 7309333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).