[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride

C15H23Cl2N3O3 — CID 154920500

IUPAC[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride
SMILESCN1CCOc2cc(C(=O)N3C[C@@H](N)C[C@@H](O)C3)ccc21.Cl.Cl
InChIInChI=1S/C15H21N3O3.2ClH/c1-17-4-5-21-14-6-10(2-3-13(14)17)15(20)18-8-11(16)7-12(19)9-18;;/h2-3,6,11-12,19H,4-5,7-9,16H2,1H3;2*1H/t11-,12+;;/m0../s1
InChIKeyYEFHNYHRIFKNPB-UVDYRLMLSA-N
MW364.27 g/mol
LogP0.89
Rot. Bonds1

About [(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride

[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride (PubChem CID 154920500) has the molecular formula C15H23Cl2N3O3 and a molecular weight of 364.27 g/mol. Its IUPAC name is [(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride
PubChem CID154920500
Molecular FormulaC15H23Cl2N3O3
Molecular Weight364.27 g/mol
Exact Mass363.11
IUPAC Name[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride
SMILESCN1CCOc2cc(C(=O)N3C[C@@H](N)C[C@@H](O)C3)ccc21.Cl.Cl
InChIInChI=1S/C15H21N3O3.2ClH/c1-17-4-5-21-14-6-10(2-3-13(14)17)15(20)18-8-11(16)7-12(19)9-18;;/h2-3,6,11-12,19H,4-5,7-9,16H2,1H3;2*1H/t11-,12+;;/m0../s1
InChIKeyYEFHNYHRIFKNPB-UVDYRLMLSA-N
XLogP0.89
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride?
The IUPAC name of [(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride (CID 154920500) is [(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride.
What is the SMILES notation for [(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride?
The canonical SMILES for [(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride is CN1CCOc2cc(C(=O)N3C[C@@H](N)C[C@@H](O)C3)ccc21.Cl.Cl.
What is the InChIKey of [(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride?
The InChIKey is YEFHNYHRIFKNPB-UVDYRLMLSA-N. The full InChI is InChI=1S/C15H21N3O3.2ClH/c1-17-4-5-21-14-6-10(2-3-13(14)17)15(20)18-8-11(16)7-12(19)9-18;;/h2-3,6,11-12,19H,4-5,7-9,16H2,1H3;2*1H/t11-,12+;;/m0../s1.
What are the key properties of [(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride?
[(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride has a molecular weight of 364.27 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3-amino-5-hydroxypiperidin-1-yl]-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanone;dihydrochloride is sourced from PubChem (CID 154920500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).