5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol

C23H27BrN2O — CID 11626062

IUPAC5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILESOc1ccc(Br)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIInChI=1S/C23H27BrN2O/c24-21-5-6-22(27)19-14-25-17(13-18(19)21)15-26-11-9-23(10-12-26)8-7-16-3-1-2-4-20(16)23/h1-6,17,25,27H,7-15H2
InChIKeyNRBKSEMIVLUNEF-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.15
Rot. Bonds2

About 5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol

5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol (PubChem CID 11626062) has the molecular formula C23H27BrN2O and a molecular weight of 427.39 g/mol. Its IUPAC name is 5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol.

Molecular Properties

Compound Name5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol
PubChem CID11626062
Molecular FormulaC23H27BrN2O
Molecular Weight427.39 g/mol
Exact Mass426.13
IUPAC Name5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol
SMILESOc1ccc(Br)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2
InChIInChI=1S/C23H27BrN2O/c24-21-5-6-22(27)19-14-25-17(13-18(19)21)15-26-11-9-23(10-12-26)8-7-16-3-1-2-4-20(16)23/h1-6,17,25,27H,7-15H2
InChIKeyNRBKSEMIVLUNEF-UHFFFAOYSA-N
XLogP4.15
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol?
The IUPAC name of 5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol (CID 11626062) is 5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol.
What is the SMILES notation for 5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol?
The canonical SMILES for 5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol is Oc1ccc(Br)c2c1CNC(CN1CCC3(CCc4ccccc43)CC1)C2.
What is the InChIKey of 5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol?
The InChIKey is NRBKSEMIVLUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN2O/c24-21-5-6-22(27)19-14-25-17(13-18(19)21)15-26-11-9-23(10-12-26)8-7-16-3-1-2-4-20(16)23/h1-6,17,25,27H,7-15H2.
What are the key properties of 5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol?
5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol has a molecular weight of 427.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-8-ol is sourced from PubChem (CID 11626062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).