[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea

C15H27N3O3 — CID 81096502

IUPAC[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)C(NC(N)=O)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H27N3O3/c1-10(2)12(17-14(16)20)13(19)18-8-7-15(21)6-4-3-5-11(15)9-18/h10-12,21H,3-9H2,1-2H3,(H3,16,17,20)
InChIKeyATQGJUXTOKKDQO-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.83
Rot. Bonds3

About [1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea

[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea (PubChem CID 81096502) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is [1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea
PubChem CID81096502
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea
SMILESCC(C)C(NC(N)=O)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C15H27N3O3/c1-10(2)12(17-14(16)20)13(19)18-8-7-15(21)6-4-3-5-11(15)9-18/h10-12,21H,3-9H2,1-2H3,(H3,16,17,20)
InChIKeyATQGJUXTOKKDQO-UHFFFAOYSA-N
XLogP0.83
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea?
The IUPAC name of [1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea (CID 81096502) is [1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea is CC(C)C(NC(N)=O)C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of [1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea?
The InChIKey is ATQGJUXTOKKDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-10(2)12(17-14(16)20)13(19)18-8-7-15(21)6-4-3-5-11(15)9-18/h10-12,21H,3-9H2,1-2H3,(H3,16,17,20).
What are the key properties of [1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea?
[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea has a molecular weight of 297.40 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 81096502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).