1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one

C25H27N3O — CID 175967143

IUPAC1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CCc3cc(-c4cccc5c(N)nccc45)ccc32)CC1
InChIInChI=1S/C25H27N3O/c1-2-23(29)28-14-11-25(12-15-28)10-8-18-16-17(6-7-22(18)25)19-4-3-5-21-20(19)9-13-27-24(21)26/h3-7,9,13,16H,2,8,10-12,14-15H2,1H3,(H2,26,27)
InChIKeyLKAGZEQGPIWGPF-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.70
Rot. Bonds2

About 1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one

1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one (PubChem CID 175967143) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one
PubChem CID175967143
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CCc3cc(-c4cccc5c(N)nccc45)ccc32)CC1
InChIInChI=1S/C25H27N3O/c1-2-23(29)28-14-11-25(12-15-28)10-8-18-16-17(6-7-22(18)25)19-4-3-5-21-20(19)9-13-27-24(21)26/h3-7,9,13,16H,2,8,10-12,14-15H2,1H3,(H2,26,27)
InChIKeyLKAGZEQGPIWGPF-UHFFFAOYSA-N
XLogP4.70
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one?
The IUPAC name of 1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one (CID 175967143) is 1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one.
What is the SMILES notation for 1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one?
The canonical SMILES for 1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one is CCC(=O)N1CCC2(CCc3cc(-c4cccc5c(N)nccc45)ccc32)CC1.
What is the InChIKey of 1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one?
The InChIKey is LKAGZEQGPIWGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-2-23(29)28-14-11-25(12-15-28)10-8-18-16-17(6-7-22(18)25)19-4-3-5-21-20(19)9-13-27-24(21)26/h3-7,9,13,16H,2,8,10-12,14-15H2,1H3,(H2,26,27).
What are the key properties of 1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one?
1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one has a molecular weight of 385.51 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-aminoisoquinolin-5-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-1-one is sourced from PubChem (CID 175967143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).