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

C16H25N3O — CID 125017866

IUPAC(4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESC=Cn1ncc(CN2CC[C@]3(O)CCCC[C@H]3C2)c1C
InChIInChI=1S/C16H25N3O/c1-3-19-13(2)14(10-17-19)11-18-9-8-16(20)7-5-4-6-15(16)12-18/h3,10,15,20H,1,4-9,11-12H2,2H3/t15-,16+/m0/s1
InChIKeyXKJBIGFPYFIZLS-JKSUJKDBSA-N
MW275.40 g/mol
LogP2.42
Rot. Bonds3

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

(4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 125017866) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is (4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID125017866
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name(4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESC=Cn1ncc(CN2CC[C@]3(O)CCCC[C@H]3C2)c1C
InChIInChI=1S/C16H25N3O/c1-3-19-13(2)14(10-17-19)11-18-9-8-16(20)7-5-4-6-15(16)12-18/h3,10,15,20H,1,4-9,11-12H2,2H3/t15-,16+/m0/s1
InChIKeyXKJBIGFPYFIZLS-JKSUJKDBSA-N
XLogP2.42
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 46953235
2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107935
2-[(5-methylfuran-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115351
2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115965
2-[(2-propyl-1,2,4-triazol-3-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115451
2-[[5-(ethylamino)pyrazin-2-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103056725
2-[(4-aminophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095355
2-[(4-iodophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81103510
(4aS,8aS)-2-(1,3-thiazol-4-ylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 77094068
2-[(5-hydrazinylpyrazin-2-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103061142
2-pent-4-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81116355
2-[(2-nitrophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107766

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 125017866) is (4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is C=Cn1ncc(CN2CC[C@]3(O)CCCC[C@H]3C2)c1C.
What is the InChIKey of (4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is XKJBIGFPYFIZLS-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H25N3O/c1-3-19-13(2)14(10-17-19)11-18-9-8-16(20)7-5-4-6-15(16)12-18/h3,10,15,20H,1,4-9,11-12H2,2H3/t15-,16+/m0/s1.
What are the key properties of (4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 275.40 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 125017866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).