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

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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).