3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one

C17H28N4O2 — CID 139526032

IUPAC3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one
SMILESC[C@@H]1OCC2(CCN(c3ncc(C(C)(C)C)[nH]c3=O)CC2)[C@@H]1N
InChIInChI=1S/C17H28N4O2/c1-11-13(18)17(10-23-11)5-7-21(8-6-17)14-15(22)20-12(9-19-14)16(2,3)4/h9,11,13H,5-8,10,18H2,1-4H3,(H,20,22)/t11-,13+/m0/s1
InChIKeyAXZLGJFGALLVMF-WCQYABFASA-N
MW320.44 g/mol
LogP1.40
Rot. Bonds1

About 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one

3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one (PubChem CID 139526032) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one
PubChem CID139526032
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one
SMILESC[C@@H]1OCC2(CCN(c3ncc(C(C)(C)C)[nH]c3=O)CC2)[C@@H]1N
InChIInChI=1S/C17H28N4O2/c1-11-13(18)17(10-23-11)5-7-21(8-6-17)14-15(22)20-12(9-19-14)16(2,3)4/h9,11,13H,5-8,10,18H2,1-4H3,(H,20,22)/t11-,13+/m0/s1
InChIKeyAXZLGJFGALLVMF-WCQYABFASA-N
XLogP1.40
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one?
The IUPAC name of 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one (CID 139526032) is 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one.
What is the SMILES notation for 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one?
The canonical SMILES for 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one is C[C@@H]1OCC2(CCN(c3ncc(C(C)(C)C)[nH]c3=O)CC2)[C@@H]1N.
What is the InChIKey of 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one?
The InChIKey is AXZLGJFGALLVMF-WCQYABFASA-N. The full InChI is InChI=1S/C17H28N4O2/c1-11-13(18)17(10-23-11)5-7-21(8-6-17)14-15(22)20-12(9-19-14)16(2,3)4/h9,11,13H,5-8,10,18H2,1-4H3,(H,20,22)/t11-,13+/m0/s1.
What are the key properties of 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one?
3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one has a molecular weight of 320.44 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-tert-butyl-1H-pyrazin-2-one is sourced from PubChem (CID 139526032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).