tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate

C19H26N6O3 — CID 171095729

IUPACtert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate
SMILESCN(C)/C=N/c1cnc2c(c1C#N)O[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N2
InChIInChI=1S/C19H26N6O3/c1-19(2,3)28-18(26)25-7-6-15-14(10-25)23-17-16(27-15)12(8-20)13(9-21-17)22-11-24(4)5/h9,11,14-15H,6-7,10H2,1-5H3,(H,21,23)/b22-11+/t14-,15-/m1/s1
InChIKeyNIFRXFWYHQBWTP-NSMLUJKXSA-N
MW386.46 g/mol
LogP2.36
Rot. Bonds2

About tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate

tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate (PubChem CID 171095729) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate
PubChem CID171095729
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Nametert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate
SMILESCN(C)/C=N/c1cnc2c(c1C#N)O[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N2
InChIInChI=1S/C19H26N6O3/c1-19(2,3)28-18(26)25-7-6-15-14(10-25)23-17-16(27-15)12(8-20)13(9-21-17)22-11-24(4)5/h9,11,14-15H,6-7,10H2,1-5H3,(H,21,23)/b22-11+/t14-,15-/m1/s1
InChIKeyNIFRXFWYHQBWTP-NSMLUJKXSA-N
XLogP2.36
TPSA103.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1R,10R)-6-amino-7-cyano-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate
CID 171094664
tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate
CID 177334785
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 178068978
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
CID 171095265
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)-cyclopropylamino]pyrrolidine-1-carboxylate
CID 66766463
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
tert-butyl 3-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71250559
tert-butyl (3S)-3-(4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 172557595
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl 4-(dimethylaminomethylidenecarbamoyl)piperidine-1-carboxylate
CID 124908663

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate?
The IUPAC name of tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate (CID 171095729) is tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate.
What is the SMILES notation for tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate?
The canonical SMILES for tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate is CN(C)/C=N/c1cnc2c(c1C#N)O[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N2.
What is the InChIKey of tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate?
The InChIKey is NIFRXFWYHQBWTP-NSMLUJKXSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-19(2,3)28-18(26)25-7-6-15-14(10-25)23-17-16(27-15)12(8-20)13(9-21-17)22-11-24(4)5/h9,11,14-15H,6-7,10H2,1-5H3,(H,21,23)/b22-11+/t14-,15-/m1/s1.
What are the key properties of tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate?
tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate has a molecular weight of 386.46 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,10R)-7-cyano-6-(dimethylaminomethylideneamino)-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7-triene-13-carboxylate is sourced from PubChem (CID 171095729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).