tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate

C23H34N5O3+ — CID 171094988

IUPACtert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate
SMILESC/C=C(/N=C/N(C)C)C(\C#N)=C1\OCC2=[N+](CCN(C(=O)OC(C)(C)C)C2)\C1=C/CC
InChIInChI=1S/C23H34N5O3/c1-8-10-20-21(18(13-24)19(9-2)25-16-26(6)7)30-15-17-14-27(11-12-28(17)20)22(29)31-23(3,4)5/h9-10,16H,8,11-12,14-15H2,1-7H3/q+1/b19-9+,20-10-,21-18+,25-16+
InChIKeyAIKZDFZHYSCVHT-IZNAHDABSA-N
MW428.56 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate

tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate (PubChem CID 171094988) has the molecular formula C23H34N5O3+ and a molecular weight of 428.56 g/mol. Its IUPAC name is tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate
PubChem CID171094988
Molecular FormulaC23H34N5O3+
Molecular Weight428.56 g/mol
Exact Mass428.27
IUPAC Nametert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate
SMILESC/C=C(/N=C/N(C)C)C(\C#N)=C1\OCC2=[N+](CCN(C(=O)OC(C)(C)C)C2)\C1=C/CC
InChIInChI=1S/C23H34N5O3/c1-8-10-20-21(18(13-24)19(9-2)25-16-26(6)7)30-15-17-14-27(11-12-28(17)20)22(29)31-23(3,4)5/h9-10,16H,8,11-12,14-15H2,1-7H3/q+1/b19-9+,20-10-,21-18+,25-16+
InChIKeyAIKZDFZHYSCVHT-IZNAHDABSA-N
XLogP3.29
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]piperazine-1-carboxylate
CID 171094728
tert-butyl (3Z,4Z)-3-[(E)-2-amino-1-cyanobut-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate
CID 171095089
tert-butyl 1-[(3Z,5Z,7E)-6-cyano-7-(dimethylaminomethylideneamino)-5-methoxynona-3,5,7-trien-4-yl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
CID 171095384

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate?
The IUPAC name of tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate (CID 171094988) is tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate.
What is the SMILES notation for tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate?
The canonical SMILES for tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate is C/C=C(/N=C/N(C)C)C(\C#N)=C1\OCC2=[N+](CCN(C(=O)OC(C)(C)C)C2)\C1=C/CC.
What is the InChIKey of tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate?
The InChIKey is AIKZDFZHYSCVHT-IZNAHDABSA-N. The full InChI is InChI=1S/C23H34N5O3/c1-8-10-20-21(18(13-24)19(9-2)25-16-26(6)7)30-15-17-14-27(11-12-28(17)20)22(29)31-23(3,4)5/h9-10,16H,8,11-12,14-15H2,1-7H3/q+1/b19-9+,20-10-,21-18+,25-16+.
What are the key properties of tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate?
tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate has a molecular weight of 428.56 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z,4Z)-3-[(E)-1-cyano-2-(dimethylaminomethylideneamino)but-2-enylidene]-4-propylidene-1,6,7,9-tetrahydropyrazino[2,1-c][1,4]oxazin-5-ium-8-carboxylate is sourced from PubChem (CID 171094988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).