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

C20H17N5O4 — CID 139226834

IUPAC4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC(C)C)C(C#N)(C#N)C(C#N)(C#N)C2C=CC=C(C)N12
InChIInChI=1S/C20H17N5O4/c1-12(2)29-17(26)15-16(18(27)28-4)25-13(3)6-5-7-14(25)19(8-21,9-22)20(15,10-23)11-24/h5-7,12,14H,1-4H3
InChIKeyPJQSSJVIMRXSJV-UHFFFAOYSA-N
MW391.39 g/mol
LogP1.59
Rot. Bonds3

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

4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate (PubChem CID 139226834) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate
PubChem CID139226834
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC(C)C)C(C#N)(C#N)C(C#N)(C#N)C2C=CC=C(C)N12
InChIInChI=1S/C20H17N5O4/c1-12(2)29-17(26)15-16(18(27)28-4)25-13(3)6-5-7-14(25)19(8-21,9-22)20(15,10-23)11-24/h5-7,12,14H,1-4H3
InChIKeyPJQSSJVIMRXSJV-UHFFFAOYSA-N
XLogP1.59
TPSA151.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.59
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

3-O-ethyl 4-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate
CID 139226833
propan-2-yl 1,1,2,2-tetracyano-9aH-quinolizine-3-carboxylate
CID 139226824
3-O-methyl 5-O-propan-2-yl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 150294238
methyl 8,8,9,9-tetracyano-3-methyl-2-azabicyclo[3.2.2]nona-3,6-diene-2-carboxylate
CID 90481961
methyl 5-(dicyanomethyl)cyclohexa-1,3-diene-1-carboxylate
CID 13445040
dimethyl 6-amino-1-[3,5-bis(propan-2-yloxycarbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645628
dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644901
methyl 5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
CID 90482331
methyl (1R,4S,7R,10R)-5,5,6,6-tetracyanotricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
CID 124919456
methyl 5-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
CID 123847160
3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154275750
dimethyl (2S)-3,3-dicyano-2-[(E)-2-(3-methylphenyl)ethenyl]-1',3'-dioxo-1-phenylspiro[2H-pyridine-4,2'-indene]-5,6-dicarboxylate
CID 139200908

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate?
The IUPAC name of 4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate (CID 139226834) is 4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC(C)C)C(C#N)(C#N)C(C#N)(C#N)C2C=CC=C(C)N12.
What is the InChIKey of 4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate?
The InChIKey is PJQSSJVIMRXSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-12(2)29-17(26)15-16(18(27)28-4)25-13(3)6-5-7-14(25)19(8-21,9-22)20(15,10-23)11-24/h5-7,12,14H,1-4H3.
What are the key properties of 4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate?
4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate has a molecular weight of 391.39 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 3-O-propan-2-yl 1,1,2,2-tetracyano-6-methyl-9aH-quinolizine-3,4-dicarboxylate is sourced from PubChem (CID 139226834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).