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

C16H25N3O — CID 51494959

IUPAC(4aS,8aR)-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+/m1/s1
InChIKeyXKJBIGFPYFIZLS-CVEARBPZSA-N
MW275.40 g/mol
LogP2.42
Rot. Bonds3

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

(4aS,8aR)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 51494959) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is (4aS,8aR)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aR)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID51494959
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name(4aS,8aR)-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+/m1/s1
InChIKeyXKJBIGFPYFIZLS-CVEARBPZSA-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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aR)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 51494959) is (4aS,8aR)-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 (4aS,8aR)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,8aR)-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 (4aS,8aR)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is XKJBIGFPYFIZLS-CVEARBPZSA-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+/m1/s1.
What are the key properties of (4aS,8aR)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,8aR)-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 (4aS,8aR)-2-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 51494959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).