methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H33N3O3 — CID 58089561

IUPACmethyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)Cc1ccccc13)C2
InChIInChI=1S/C24H33N3O3/c1-17(28)26-15-18-5-3-4-6-22(18)24(16-26)9-11-25(12-10-24)21-13-19-7-8-20(14-21)27(19)23(29)30-2/h3-6,19-21H,7-16H2,1-2H3
InChIKeyRFTSZZGWZQHRPX-UHFFFAOYSA-N
MW411.55 g/mol
LogP3.14
Rot. Bonds1

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

methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58089561) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58089561
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Namemethyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)Cc1ccccc13)C2
InChIInChI=1S/C24H33N3O3/c1-17(28)26-15-18-5-3-4-6-22(18)24(16-26)9-11-25(12-10-24)21-13-19-7-8-20(14-21)27(19)23(29)30-2/h3-6,19-21H,7-16H2,1-2H3
InChIKeyRFTSZZGWZQHRPX-UHFFFAOYSA-N
XLogP3.14
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

ethyl 3-[2-(2-hydroxy-2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11993587
1-[1'-(thian-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 58089524
butyl 1'-(8-ethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089651
1-[1'-(4-propylcyclohexyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 58089803
ethyl 3-[2-(2-methylpropanoyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-11-azabicyclo[4.4.1]undecane-11-carboxylate
CID 58089704
3-[2-(cyclopropanecarbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid;hydrochloride
CID 140559257
cyclobutyl 1'-(9-ethoxycarbonyl-9-azabicyclo[4.2.1]nonan-3-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxylate
CID 58089637
methyl 3-[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24798287
ethyl 3-[2-[(Z)-2-aminosulfanyl-3-(methylideneamino)but-2-enoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88857284
ethyl 3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089597
propan-2-yl 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089497
propyl 3-[2-(1,5-dimethylpyrazole-3-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58089806

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58089561) is methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(C)=O)Cc1ccccc13)C2.
What is the InChIKey of methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RFTSZZGWZQHRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-17(28)26-15-18-5-3-4-6-22(18)24(16-26)9-11-25(12-10-24)21-13-19-7-8-20(14-21)27(19)23(29)30-2/h3-6,19-21H,7-16H2,1-2H3.
What are the key properties of methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-acetylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58089561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).