tetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate

C19H21NO8 — CID 102437174

IUPACtetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC(C)=C(C)N2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H21NO8/c1-9-7-8-11-12(16(21)25-3)13(17(22)26-4)14(18(23)27-5)15(19(24)28-6)20(11)10(9)2/h7-8,11H,1-6H3
InChIKeyBXBWSIRRXYMHDO-UHFFFAOYSA-N
MW391.38 g/mol
LogP0.78
Rot. Bonds4

About tetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate

tetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate (PubChem CID 102437174) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is tetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
PubChem CID102437174
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Nametetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC(C)=C(C)N2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C19H21NO8/c1-9-7-8-11-12(16(21)25-3)13(17(22)26-4)14(18(23)27-5)15(19(24)28-6)20(11)10(9)2/h7-8,11H,1-6H3
InChIKeyBXBWSIRRXYMHDO-UHFFFAOYSA-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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Related Compounds

tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
CID 11841585
tetramethyl (9aS)-7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
CID 7309333
dimethyl 3,6-dimethoxycyclohexa-1,4-diene-1,2-dicarboxylate
CID 15577366
methyl 2-methyl-5-propan-2-ylidenecyclopenta-1,3-diene-1-carboxylate
CID 121219205
dimethyl 8-methyl-2-oxo-1-phenyl-9aH-pyrido[1,2-a]pyrimidine-3,4-dicarboxylate
CID 101333309
methyl 3-cyclopropyl-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17475930
methyl (2R)-1-(4-chlorophenyl)-2,3-dimethyl-2H-azete-4-carboxylate
CID 158572071
dimethyl tetracyclo[4.2.2.22,5.01,6]dodeca-3,7,9,11-tetraene-3,4-dicarboxylate
CID 596148
dimethyl (1S,2R,5R,6S)-3,4-dichlorotricyclo[4.2.2.02,5]deca-3,7,9-triene-7,8-dicarboxylate
CID 98398605
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
tetramethyl 9a-methylquinolizine-1,2,3,4-tetracarboxylate
CID 11841593
methyl (4R)-6-(1-hydroxyethyl)-3-methoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59969693

Frequently Asked Questions

What is the IUPAC name of tetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate (CID 102437174) is tetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C2C=CC(C)=C(C)N2C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
The InChIKey is BXBWSIRRXYMHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO8/c1-9-7-8-11-12(16(21)25-3)13(17(22)26-4)14(18(23)27-5)15(19(24)28-6)20(11)10(9)2/h7-8,11H,1-6H3.
What are the key properties of tetramethyl 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
tetramethyl 6,7-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 6,7-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 102437174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).