1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate

C29H39N3O5 — CID 58137263

IUPAC1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)CC2)c2ccccc21
InChIInChI=1S/C29H39N3O5/c1-27(2,3)37-26(35)32-17-28(21-6-4-5-7-22(21)32)8-10-31(11-9-28)25(34)36-23-19-12-18-13-20(23)16-29(14-18,15-19)24(30)33/h4-7,18-20,23H,8-17H2,1-3H3,(H2,30,33)
InChIKeyDBVHRBZIMSDLAC-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.59
Rot. Bonds2

About 1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate

1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate (PubChem CID 58137263) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate
PubChem CID58137263
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Name1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)CC2)c2ccccc21
InChIInChI=1S/C29H39N3O5/c1-27(2,3)37-26(35)32-17-28(21-6-4-5-7-22(21)32)8-10-31(11-9-28)25(34)36-23-19-12-18-13-20(23)16-29(14-18,15-19)24(30)33/h4-7,18-20,23H,8-17H2,1-3H3,(H2,30,33)
InChIKeyDBVHRBZIMSDLAC-UHFFFAOYSA-N
XLogP4.59
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate
CID 67480031
tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 71125884
tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine
CID 143533103
tert-butyl 1'-(2,2-diphenylacetyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 11352146
1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 66883343
[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 66884734
[(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate
CID 66885230
(5-carbamoyl-2-adamantyl) (3R)-3-(3-methyl-2-oxobenzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 58171584
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
tert-butyl 1-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 18673576
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
(5-carbamoyl-2-adamantyl) 3-(2-methylpyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 58171585

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate (CID 58137263) is 1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate is CC(C)(C)OC(=O)N1CC2(CCN(C(=O)OC3C4CC5CC3CC(C(N)=O)(C5)C4)CC2)c2ccccc21.
What is the InChIKey of 1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate?
The InChIKey is DBVHRBZIMSDLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-27(2,3)37-26(35)32-17-28(21-6-4-5-7-22(21)32)8-10-31(11-9-28)25(34)36-23-19-12-18-13-20(23)16-29(14-18,15-19)24(30)33/h4-7,18-20,23H,8-17H2,1-3H3,(H2,30,33).
What are the key properties of 1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate?
1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate has a molecular weight of 509.65 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate is sourced from PubChem (CID 58137263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).