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

C26H33N3O3 — CID 59433350

IUPACbut-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)c1ccccc13)C2
InChIInChI=1S/C26H33N3O3/c1-3-4-15-32-25(31)29-20-9-10-21(29)17-22(16-20)27-13-11-26(12-14-27)18-28(19(2)30)24-8-6-5-7-23(24)26/h1,5-8,20-22H,4,9-18H2,2H3
InChIKeyLXRYYXLMCFORPB-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.54
Rot. Bonds3

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

but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59433350) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebut-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59433350
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Namebut-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC#CCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)c1ccccc13)C2
InChIInChI=1S/C26H33N3O3/c1-3-4-15-32-25(31)29-20-9-10-21(29)17-22(16-20)27-13-11-26(12-14-27)18-28(19(2)30)24-8-6-5-7-23(24)26/h1,5-8,20-22H,4,9-18H2,2H3
InChIKeyLXRYYXLMCFORPB-UHFFFAOYSA-N
XLogP3.54
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433156
methyl 3-[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24798287
tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine
CID 143533103
ethyl 3-(1-carbamoylspiro[3,4-dihydro-2H-1-benzazepine-5,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate;molecular hydrogen
CID 162020826
but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433883
2-methoxyethyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate
CID 58815700
molecular hydrogen;[(3S)-oxolan-3-yl] 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-10-azabicyclo[5.2.1]decane-10-carboxylate
CID 158586072
butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089651
tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 59433302
ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433398
methyl 8-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-azatricyclo[4.3.0.01,3]nonane-2-carboxylate
CID 58815680
ethyl 4-[1-acetyl-7-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-10-azabicyclo[5.2.1]decane-10-carboxylate
CID 58815757

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59433350) is but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is C#CCCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)c1ccccc13)C2.
What is the InChIKey of but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LXRYYXLMCFORPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-3-4-15-32-25(31)29-20-9-10-21(29)17-22(16-20)27-13-11-26(12-14-27)18-28(19(2)30)24-8-6-5-7-23(24)26/h1,5-8,20-22H,4,9-18H2,2H3.
What are the key properties of but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59433350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).