2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H39N3O3 — CID 59433156

IUPAC2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OCC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C27H39N3O3/c1-19(31)29-17-27(23-7-5-6-8-24(23)29)11-13-28(14-12-27)22-15-20-9-10-21(16-22)30(20)25(32)33-18-26(2,3)4/h5-8,20-22H,9-18H2,1-4H3
InChIKeyOIQFJUJNBZCQGD-UHFFFAOYSA-N
MW453.63 g/mol
LogP4.56
Rot. Bonds2

About 2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59433156) has the molecular formula C27H39N3O3 and a molecular weight of 453.63 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59433156
Molecular FormulaC27H39N3O3
Molecular Weight453.63 g/mol
Exact Mass453.30
IUPAC Name2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OCC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C27H39N3O3/c1-19(31)29-17-27(23-7-5-6-8-24(23)29)11-13-28(14-12-27)22-15-20-9-10-21(16-22)30(20)25(32)33-18-26(2,3)4/h5-8,20-22H,9-18H2,1-4H3
InChIKeyOIQFJUJNBZCQGD-UHFFFAOYSA-N
XLogP4.56
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59433156) is 2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)OCC(C)(C)C)CC2)c2ccccc21.
What is the InChIKey of 2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OIQFJUJNBZCQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3/c1-19(31)29-17-27(23-7-5-6-8-24(23)29)11-13-28(14-12-27)22-15-20-9-10-21(16-22)30(20)25(32)33-18-26(2,3)4/h5-8,20-22H,9-18H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 453.63 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59433156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).