tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate

C19H19NO8 — CID 7314354

IUPACtetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate
SMILESC=C[C@@]12C=CC=CN1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C19H19NO8/c1-6-19-9-7-8-10-20(19)14(18(24)28-5)12(16(22)26-3)11(15(21)25-2)13(19)17(23)27-4/h6-10H,1H2,2-5H3/t19-/m0/s1
InChIKeyICAOSGOAKOHEDF-IBGZPJMESA-N
MW389.36 g/mol
LogP0.55
Rot. Bonds5

About tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate

tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate (PubChem CID 7314354) has the molecular formula C19H19NO8 and a molecular weight of 389.36 g/mol. Its IUPAC name is tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate
PubChem CID7314354
Molecular FormulaC19H19NO8
Molecular Weight389.36 g/mol
Exact Mass389.11
IUPAC Nametetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate
SMILESC=C[C@@]12C=CC=CN1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C19H19NO8/c1-6-19-9-7-8-10-20(19)14(18(24)28-5)12(16(22)26-3)11(15(21)25-2)13(19)17(23)27-4/h6-10H,1H2,2-5H3/t19-/m0/s1
InChIKeyICAOSGOAKOHEDF-IBGZPJMESA-N
XLogP0.55
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetramethyl 9a-methylquinolizine-1,2,3,4-tetracarboxylate
CID 11841593
tetramethyl 6,8,9a-trimethylquinolizine-1,2,3,4-tetracarboxylate
CID 102437181
methyl 1-ethenyl-2-propan-2-ylidenepyridine-4-carboxylate
CID 167170113
dimethyl 3-(2,2-diphenylethenyl)-2,3-diphenyl-1-propan-2-yl-2H-pyrrole-4,5-dicarboxylate
CID 56651154
tetramethyl 1-benzyl-1'-(4-tert-butylphenyl)-2-oxospiro[indole-3,6'-pyridine]-2',3',4',5'-tetracarboxylate
CID 102337382
dimethyl 2-[2-[3,4-dimethoxy-2,5-bis(methoxycarbonyl)cyclopenta-2,4-dien-1-ylidene]ethylidene]-4,5-dimethoxycyclopenta-3,5-diene-1,3-dicarboxylate
CID 12015468
methyl 3-bromo-1,4,7-trimethyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 71215345
dimethyl (1S,4R)-8,8-dimethoxy-1-methyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 11681124
methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate
CID 135125901
pentamethyl 5-(4-iodoanilino)cyclopenta-2,4-diene-1,1,2,3,4-pentacarboxylate
CID 4863313
3-methoxycarbonyl-1,4-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 73035373
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402

Frequently Asked Questions

What is the IUPAC name of tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate (CID 7314354) is tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate is C=C[C@@]12C=CC=CN1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate?
The InChIKey is ICAOSGOAKOHEDF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19NO8/c1-6-19-9-7-8-10-20(19)14(18(24)28-5)12(16(22)26-3)11(15(21)25-2)13(19)17(23)27-4/h6-10H,1H2,2-5H3/t19-/m0/s1.
What are the key properties of tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate?
tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate has a molecular weight of 389.36 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (9aS)-9a-ethenylquinolizine-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 7314354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).