diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate

C18H17N3O5 — CID 175138391

IUPACdiethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(C#N)N2C=CC=CC2=C(C(=O)OCC)C1(C#N)OC
InChIInChI=1S/C18H17N3O5/c1-4-25-16(22)14-12-8-6-7-9-21(12)13(10-19)15(17(23)26-5-2)18(14,11-20)24-3/h6-9H,4-5H2,1-3H3
InChIKeyCXWPJFYDRADRFU-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.45
Rot. Bonds5

About diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate

diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate (PubChem CID 175138391) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate
PubChem CID175138391
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Namediethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(C#N)N2C=CC=CC2=C(C(=O)OCC)C1(C#N)OC
InChIInChI=1S/C18H17N3O5/c1-4-25-16(22)14-12-8-6-7-9-21(12)13(10-19)15(17(23)26-5-2)18(14,11-20)24-3/h6-9H,4-5H2,1-3H3
InChIKeyCXWPJFYDRADRFU-UHFFFAOYSA-N
XLogP1.45
TPSA112.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate
CID 139226854
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 2-cyano-2-ethylpyridine-1-carboxylate
CID 13397709
ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
CID 3396473
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 5-cyano-2-methoxybenzoate
CID 117275313
dimethyl 1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)azepine-2,3-dicarboxylate
CID 168647731
ethyl 5-cyano-1-methylpyrrole-2-carboxylate
CID 14042113
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220

Frequently Asked Questions

What is the IUPAC name of diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate?
The IUPAC name of diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate (CID 175138391) is diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate?
The canonical SMILES for diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate is CCOC(=O)C1=C(C#N)N2C=CC=CC2=C(C(=O)OCC)C1(C#N)OC.
What is the InChIKey of diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate?
The InChIKey is CXWPJFYDRADRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-4-25-16(22)14-12-8-6-7-9-21(12)13(10-19)15(17(23)26-5-2)18(14,11-20)24-3/h6-9H,4-5H2,1-3H3.
What are the key properties of diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate?
diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate has a molecular weight of 355.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate is sourced from PubChem (CID 175138391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).