propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H33N3O3 — CID 70657728

IUPACpropan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)OC(=O)N1C2CCCC1CC(N1CCC3(CC1)C(=O)Nc1ccccc13)C2
InChIInChI=1S/C24H33N3O3/c1-16(2)30-23(29)27-17-6-5-7-18(27)15-19(14-17)26-12-10-24(11-13-26)20-8-3-4-9-21(20)25-22(24)28/h3-4,8-9,16-19H,5-7,10-15H2,1-2H3,(H,25,28)
InChIKeyNVONWTRHEZIYSC-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.90
Rot. Bonds2

About propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 70657728) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID70657728
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Namepropan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)OC(=O)N1C2CCCC1CC(N1CCC3(CC1)C(=O)Nc1ccccc13)C2
InChIInChI=1S/C24H33N3O3/c1-16(2)30-23(29)27-17-6-5-7-18(27)15-19(14-17)26-12-10-24(11-13-26)20-8-3-4-9-21(20)25-22(24)28/h3-4,8-9,16-19H,5-7,10-15H2,1-2H3,(H,25,28)
InChIKeyNVONWTRHEZIYSC-UHFFFAOYSA-N
XLogP3.90
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 70657728) is propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)OC(=O)N1C2CCCC1CC(N1CCC3(CC1)C(=O)Nc1ccccc13)C2.
What is the InChIKey of propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NVONWTRHEZIYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-16(2)30-23(29)27-17-6-5-7-18(27)15-19(14-17)26-12-10-24(11-13-26)20-8-3-4-9-21(20)25-22(24)28/h3-4,8-9,16-19H,5-7,10-15H2,1-2H3,(H,25,28).
What are the key properties of propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 70657728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).