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

C17H27N3O — CID 81097574

IUPAC2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCNc1ccnc(CN2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C17H27N3O/c1-2-18-15-6-9-19-16(11-15)13-20-10-8-17(21)7-4-3-5-14(17)12-20/h6,9,11,14,21H,2-5,7-8,10,12-13H2,1H3,(H,18,19)
InChIKeyPZOQTZYWISRBQH-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.64
Rot. Bonds4

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

2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81097574) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81097574
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCNc1ccnc(CN2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C17H27N3O/c1-2-18-15-6-9-19-16(11-15)13-20-10-8-17(21)7-4-3-5-14(17)12-20/h6,9,11,14,21H,2-5,7-8,10,12-13H2,1H3,(H,18,19)
InChIKeyPZOQTZYWISRBQH-UHFFFAOYSA-N
XLogP2.64
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81097574) is 2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCNc1ccnc(CN2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of 2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is PZOQTZYWISRBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-2-18-15-6-9-19-16(11-15)13-20-10-8-17(21)7-4-3-5-14(17)12-20/h6,9,11,14,21H,2-5,7-8,10,12-13H2,1H3,(H,18,19).
What are the key properties of 2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 289.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethylamino)-2-pyridinyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81097574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).