2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C15H23N3O — CID 115487103

IUPAC2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNCc1ccc(N2CCC3(O)CCCCC3C2)cn1
InChIInChI=1S/C15H23N3O/c16-9-13-4-5-14(10-17-13)18-8-7-15(19)6-2-1-3-12(15)11-18/h4-5,10,12,19H,1-3,6-9,11,16H2
InChIKeyQLALASQMIJEEKE-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.67
Rot. Bonds2

About 2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 115487103) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID115487103
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESNCc1ccc(N2CCC3(O)CCCCC3C2)cn1
InChIInChI=1S/C15H23N3O/c16-9-13-4-5-14(10-17-13)18-8-7-15(19)6-2-1-3-12(15)11-18/h4-5,10,12,19H,1-3,6-9,11,16H2
InChIKeyQLALASQMIJEEKE-UHFFFAOYSA-N
XLogP1.67
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 115487103) is 2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is NCc1ccc(N2CCC3(O)CCCCC3C2)cn1.
What is the InChIKey of 2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is QLALASQMIJEEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c16-9-13-4-5-14(10-17-13)18-8-7-15(19)6-2-1-3-12(15)11-18/h4-5,10,12,19H,1-3,6-9,11,16H2.
What are the key properties of 2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 261.37 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-3-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 115487103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).