(4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C17H27N3O — CID 51596183

IUPAC(4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESC=CCn1ncc(CN2CC[C@@]3(O)CCCC[C@@H]3C2)c1C
InChIInChI=1S/C17H27N3O/c1-3-9-20-14(2)15(11-18-20)12-19-10-8-17(21)7-5-4-6-16(17)13-19/h3,11,16,21H,1,4-10,12-13H2,2H3/t16-,17+/m1/s1
InChIKeyUGDBCOZNPYYOPH-SJORKVTESA-N
MW289.42 g/mol
LogP2.50
Rot. Bonds4

About (4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 51596183) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID51596183
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESC=CCn1ncc(CN2CC[C@@]3(O)CCCC[C@@H]3C2)c1C
InChIInChI=1S/C17H27N3O/c1-3-9-20-14(2)15(11-18-20)12-19-10-8-17(21)7-5-4-6-16(17)13-19/h3,11,16,21H,1,4-10,12-13H2,2H3/t16-,17+/m1/s1
InChIKeyUGDBCOZNPYYOPH-SJORKVTESA-N
XLogP2.50
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 51596183) is (4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is C=CCn1ncc(CN2CC[C@@]3(O)CCCC[C@@H]3C2)c1C.
What is the InChIKey of (4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is UGDBCOZNPYYOPH-SJORKVTESA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-9-20-14(2)15(11-18-20)12-19-10-8-17(21)7-5-4-6-16(17)13-19/h3,11,16,21H,1,4-10,12-13H2,2H3/t16-,17+/m1/s1.
What are the key properties of (4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 289.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 51596183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).