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

C17H27N3O — CID 56874747

IUPAC(4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC(C)c1nccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)n1
InChIInChI=1S/C17H27N3O/c1-13(2)16-18-9-6-15(19-16)12-20-10-8-17(21)7-4-3-5-14(17)11-20/h6,9,13-14,21H,3-5,7-8,10-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyXWQSJJHPYDKQCW-YOEHRIQHSA-N
MW289.42 g/mol
LogP2.73
Rot. Bonds3

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

(4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 56874747) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID56874747
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCC(C)c1nccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)n1
InChIInChI=1S/C17H27N3O/c1-13(2)16-18-9-6-15(19-16)12-20-10-8-17(21)7-4-3-5-14(17)11-20/h6,9,13-14,21H,3-5,7-8,10-12H2,1-2H3/t14-,17-/m0/s1
InChIKeyXWQSJJHPYDKQCW-YOEHRIQHSA-N
XLogP2.73
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 56874747) is (4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CC(C)c1nccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)n1.
What is the InChIKey of (4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is XWQSJJHPYDKQCW-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(2)16-18-9-6-15(19-16)12-20-10-8-17(21)7-4-3-5-14(17)11-20/h6,9,13-14,21H,3-5,7-8,10-12H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of (4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(4aS,8aS)-2-[(2-propan-2-ylpyrimidin-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 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-[(2-propan-2-ylpyrimidin-4-yl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 56874747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).