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

C17H27N3O — CID 81096167

IUPAC2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCNC(C)c1ccnc(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C17H27N3O/c1-13(18-2)14-6-9-19-16(11-14)20-10-8-17(21)7-4-3-5-15(17)12-20/h6,9,11,13,15,18,21H,3-5,7-8,10,12H2,1-2H3
InChIKeyBEXJLKSSSRUWPL-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.49
Rot. Bonds3

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

2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81096167) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81096167
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCNC(C)c1ccnc(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C17H27N3O/c1-13(18-2)14-6-9-19-16(11-14)20-10-8-17(21)7-4-3-5-15(17)12-20/h6,9,11,13,15,18,21H,3-5,7-8,10,12H2,1-2H3
InChIKeyBEXJLKSSSRUWPL-UHFFFAOYSA-N
XLogP2.49
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

(6aR)-4-(cyclobutylmethyl)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265616
(6aR)-4-benzyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265620
(R)-4-isobutyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265727
(R)-4-propyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265828
[2-(3,4-Dihydro-1H-isoquinolin-2-yl)-pyridin-4-yl]-methyl-amine
CID 9813501
2-((2-(3,4-Dihydroisoquinolin-2(1H)-yl)pyridin-4-yl)amino)ethanol
CID 9816863
2-[2-(3,4-Dihydro-1H-isoquinolin-2-yl)-5-methyl-pyridin-4-ylamino]-ethanol
CID 9943680
4-(cyclobutylmethyl)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265618
(6aR)-4-(2,2-dimethylpropyl)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265622
(R)-4-methyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265831
3-[[6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 25033336
(R,E)-4-(but-2-en-1-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265615

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81096167) is 2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CNC(C)c1ccnc(N2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of 2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is BEXJLKSSSRUWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(18-2)14-6-9-19-16(11-14)20-10-8-17(21)7-4-3-5-15(17)12-20/h6,9,11,13,15,18,21H,3-5,7-8,10,12H2,1-2H3.
What are the key properties of 2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 289.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(methylamino)ethyl]-2-pyridinyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81096167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).