tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate

C21H32N4O3 — CID 148530856

IUPACtert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
SMILESC/N=C/c1nn(C(C)C)c2c1CC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O
InChIInChI=1S/C21H32N4O3/c1-14(2)25-18-15(16(23-25)13-22-6)11-21(12-17(18)26)7-9-24(10-8-21)19(27)28-20(3,4)5/h13-14H,7-12H2,1-6H3/b22-13+
InChIKeyMQGGTJOUXYETBL-LPYMAVHISA-N
MW388.51 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate

tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 148530856) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
PubChem CID148530856
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Nametert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
SMILESC/N=C/c1nn(C(C)C)c2c1CC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O
InChIInChI=1S/C21H32N4O3/c1-14(2)25-18-15(16(23-25)13-22-6)11-21(12-17(18)26)7-9-24(10-8-21)19(27)28-20(3,4)5/h13-14H,7-12H2,1-6H3/b22-13+
InChIKeyMQGGTJOUXYETBL-LPYMAVHISA-N
XLogP3.66
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-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 1-tert-butyl-3-methyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
CID 163778683
tert-butyl 1-tert-butyl-7-oxospiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate
CID 58252479
tert-butyl 2-(2,3-dimethylbutan-2-yl)-4-oxospiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-1'-carboxylate
CID 170744613
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 45073939
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 3-bromo-1-methyl-7-oxospiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-1'-carboxylate
CID 177063178
tert-butyl 4-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156902112
tert-butyl 9-hydroxy-9-methyl-3-azaspiro[5.5]undecane-3-carboxylate
CID 155893365

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate (CID 148530856) is tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate is C/N=C/c1nn(C(C)C)c2c1CC1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O.
What is the InChIKey of tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is MQGGTJOUXYETBL-LPYMAVHISA-N. The full InChI is InChI=1S/C21H32N4O3/c1-14(2)25-18-15(16(23-25)13-22-6)11-21(12-17(18)26)7-9-24(10-8-21)19(27)28-20(3,4)5/h13-14H,7-12H2,1-6H3/b22-13+.
What are the key properties of tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methyliminomethyl)-7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 148530856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).