tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate

C28H41N3O3 — CID 71125884

IUPACtert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCC1CC2CCCC(C2)C1NC(=O)N1CCC2(CC1)CN(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C28H41N3O3/c1-19-16-20-8-7-9-21(17-20)24(19)29-25(32)30-14-12-28(13-15-30)18-31(26(33)34-27(2,3)4)23-11-6-5-10-22(23)28/h5-6,10-11,19-21,24H,7-9,12-18H2,1-4H3,(H,29,32)
InChIKeyUJCVIRXAIOIXKR-UHFFFAOYSA-N
MW467.65 g/mol
LogP5.70
Rot. Bonds1

About tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate

tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 71125884) has the molecular formula C28H41N3O3 and a molecular weight of 467.65 g/mol. Its IUPAC name is tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
PubChem CID71125884
Molecular FormulaC28H41N3O3
Molecular Weight467.65 g/mol
Exact Mass467.31
IUPAC Nametert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
SMILESCC1CC2CCCC(C2)C1NC(=O)N1CCC2(CC1)CN(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C28H41N3O3/c1-19-16-20-8-7-9-21(17-20)24(19)29-25(32)30-14-12-28(13-15-30)18-31(26(33)34-27(2,3)4)23-11-6-5-10-22(23)28/h5-6,10-11,19-21,24H,7-9,12-18H2,1-4H3,(H,29,32)
InChIKeyUJCVIRXAIOIXKR-UHFFFAOYSA-N
XLogP5.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.65
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The IUPAC name of tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 71125884) is tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate.
What is the SMILES notation for tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The canonical SMILES for tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate is CC1CC2CCCC(C2)C1NC(=O)N1CCC2(CC1)CN(C(=O)OC(C)(C)C)c1ccccc12.
What is the InChIKey of tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
The InChIKey is UJCVIRXAIOIXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O3/c1-19-16-20-8-7-9-21(17-20)24(19)29-25(32)30-14-12-28(13-15-30)18-31(26(33)34-27(2,3)4)23-11-6-5-10-22(23)28/h5-6,10-11,19-21,24H,7-9,12-18H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?
tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 467.65 g/mol, XLogP of 5.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 71125884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).