tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate

C21H27N5O4 — CID 177334785

IUPACtert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate
SMILESCN(C)/C=N/c1cnc2c(c1C#N)OCC1(CCN(C(=O)OC(C)(C)C)CC1)C2=O
InChIInChI=1S/C21H27N5O4/c1-20(2,3)30-19(28)26-8-6-21(7-9-26)12-29-17-14(10-22)15(24-13-25(4)5)11-23-16(17)18(21)27/h11,13H,6-9,12H2,1-5H3/b24-13+
InChIKeyCVMBLUGTERDGQT-ZMOGYAJESA-N
MW413.48 g/mol
LogP2.77
Rot. Bonds2

About tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate

tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate (PubChem CID 177334785) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate
PubChem CID177334785
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Nametert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate
SMILESCN(C)/C=N/c1cnc2c(c1C#N)OCC1(CCN(C(=O)OC(C)(C)C)CC1)C2=O
InChIInChI=1S/C21H27N5O4/c1-20(2,3)30-19(28)26-8-6-21(7-9-26)12-29-17-14(10-22)15(24-13-25(4)5)11-23-16(17)18(21)27/h11,13H,6-9,12H2,1-5H3/b24-13+
InChIKeyCVMBLUGTERDGQT-ZMOGYAJESA-N
XLogP2.77
TPSA108.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl spiro[2H-furo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxylate
CID 178078018
tert-butyl 4-(5-cyano-2-pyridinyl)-4-fluoropiperidine-1-carboxylate;6-(4-fluoropiperidin-4-yl)pyridine-3-carbonitrile
CID 159932461
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 3-methyl-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 155388346
tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate
CID 177462092
tert-butyl 2-(6-cyano-3-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 155770085
tert-butyl 8-cyano-7-nitro-4-prop-2-ynylspiro[2H-1,4-benzoxazine-3,4'-piperidine]-1'-carboxylate
CID 177334742
tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 178129381
tert-butyl 1-[5-cyano-4-(dimethylaminomethylideneamino)-2-methoxyphenyl]-3,5-dihydro-2H-pyrazin-1-ium-4-carboxylate
CID 171095265
tert-butyl 3,3'-dimethyl-7-oxospiro[furo[3,4-b]pyridine-5,4'-piperidine]-1'-carboxylate
CID 123144184
7-(hydroxymethyl)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-azepane]-6-carboxylic acid
CID 170161423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate (CID 177334785) is tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate is CN(C)/C=N/c1cnc2c(c1C#N)OCC1(CCN(C(=O)OC(C)(C)C)CC1)C2=O.
What is the InChIKey of tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate?
The InChIKey is CVMBLUGTERDGQT-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H27N5O4/c1-20(2,3)30-19(28)26-8-6-21(7-9-26)12-29-17-14(10-22)15(24-13-25(4)5)11-23-16(17)18(21)27/h11,13H,6-9,12H2,1-5H3/b24-13+.
What are the key properties of tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate?
tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-cyano-7-(dimethylaminomethylideneamino)-4-oxospiro[2H-pyrano[3,2-b]pyridine-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 177334785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).