3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate

C21H19N5O4 — CID 139226833

IUPAC3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC(C)C)N2C(C)=CC=CC2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C21H19N5O4/c1-5-29-18(27)16-17(19(28)30-13(2)3)26-14(4)7-6-8-15(26)20(9-22,10-23)21(16,11-24)12-25/h6-8,13,15H,5H2,1-4H3
InChIKeyNLFVPFMDTGORGN-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.98
Rot. Bonds4

About 3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate

3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate (PubChem CID 139226833) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate
PubChem CID139226833
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC(C)C)N2C(C)=CC=CC2C(C#N)(C#N)C1(C#N)C#N
InChIInChI=1S/C21H19N5O4/c1-5-29-18(27)16-17(19(28)30-13(2)3)26-14(4)7-6-8-15(26)20(9-22,10-23)21(16,11-24)12-25/h6-8,13,15H,5H2,1-4H3
InChIKeyNLFVPFMDTGORGN-UHFFFAOYSA-N
XLogP1.98
TPSA151.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate
CID 139226834
propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate
CID 139226824
ethyl 1,1,2,2,8-pentacyano-9aH-quinolizine-3-carboxylate
CID 139226854
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
diethyl 2,2-dicyano-3-(4-propan-2-ylphenyl)cyclopropane-1,1-dicarboxylate
CID 132602918
diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate
CID 175138391
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
propan-2-yl 1-(4-ethoxycarbonylphenyl)-2,5-dimethylimidazole-4-carboxylate
CID 174586542
ethyl 5-cyano-4-cycloheptyl-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 19374805
dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4556579
3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-quinolin-8-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10620654
dipropan-2-yl 4-(4-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34314939

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate?
The IUPAC name of 3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate (CID 139226833) is 3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate?
The canonical SMILES for 3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate is CCOC(=O)C1=C(C(=O)OC(C)C)N2C(C)=CC=CC2C(C#N)(C#N)C1(C#N)C#N.
What is the InChIKey of 3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate?
The InChIKey is NLFVPFMDTGORGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-5-29-18(27)16-17(19(28)30-13(2)3)26-14(4)7-6-8-15(26)20(9-22,10-23)21(16,11-24)12-25/h6-8,13,15H,5H2,1-4H3.
What are the key properties of 3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate?
3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate has a molecular weight of 405.41 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate is sourced from PubChem (CID 139226833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).