3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one

C18H28N4O2 — CID 129343258

IUPAC3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC[C@H](N[C@@H]3[C@H]4CCO[C@@H]4C3(C)C)C2)c1=O
InChIInChI=1S/C18H28N4O2/c1-18(2)14(13-6-10-24-15(13)18)20-12-5-4-8-22(11-12)16-17(23)21(3)9-7-19-16/h7,9,12-15,20H,4-6,8,10-11H2,1-3H3/t12-,13+,14+,15-/m0/s1
InChIKeyWFZOJTWCWLFXSY-YJNKXOJESA-N
MW332.45 g/mol
LogP1.15
Rot. Bonds3

About 3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one

3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one (PubChem CID 129343258) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one
PubChem CID129343258
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC[C@H](N[C@@H]3[C@H]4CCO[C@@H]4C3(C)C)C2)c1=O
InChIInChI=1S/C18H28N4O2/c1-18(2)14(13-6-10-24-15(13)18)20-12-5-4-8-22(11-12)16-17(23)21(3)9-7-19-16/h7,9,12-15,20H,4-6,8,10-11H2,1-3H3/t12-,13+,14+,15-/m0/s1
InChIKeyWFZOJTWCWLFXSY-YJNKXOJESA-N
XLogP1.15
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one with MolForge

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Related Compounds

N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methyl-4-(4-methyl-3-oxopyrazin-2-yl)piperazine-1-carboximidamide
CID 119163093
4-methyl-N-[1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]morpholine-2-carboxamide
CID 128990786
(2R)-4-methyl-N-[(3R)-1-(4-methyl-3-oxopyrazin-2-yl)piperidin-3-yl]morpholine-2-carboxamide
CID 129476122
3-[(3S)-3-(2,3-dihydro-1H-inden-2-ylamino)piperidin-1-yl]-1-methylpyrazin-2-one
CID 129475497
3-[3-[(4-methoxycyclohexyl)amino]piperidin-1-yl]-1-methylpyrazin-2-one
CID 128992835
3-[(3S)-3-[(5-ethylfuran-2-yl)methylamino]piperidin-1-yl]-1-methylpyrazin-2-one
CID 129343468
1-methyl-3-[(3R)-3-[(4-phenylcyclohexyl)amino]piperidin-1-yl]pyrazin-2-one
CID 129474978
3-(3-hydroxypiperidin-1-yl)-1-methylpyrazin-2-one
CID 62940622
3-[(3R)-3-aminopiperidin-1-yl]-1-methylpyrazin-2-one
CID 94896992
3-[3-[[3-(4-chlorophenyl)cyclobutyl]amino]piperidin-1-yl]-1-methylpyrazin-2-one
CID 128995472
1-methyl-3-[3-[(6-methyl-2-pyridinyl)amino]piperidin-1-yl]pyrazin-2-one
CID 136542354
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine
CID 119162104

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one?
The IUPAC name of 3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one (CID 129343258) is 3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one is Cn1ccnc(N2CCC[C@H](N[C@@H]3[C@H]4CCO[C@@H]4C3(C)C)C2)c1=O.
What is the InChIKey of 3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one?
The InChIKey is WFZOJTWCWLFXSY-YJNKXOJESA-N. The full InChI is InChI=1S/C18H28N4O2/c1-18(2)14(13-6-10-24-15(13)18)20-12-5-4-8-22(11-12)16-17(23)21(3)9-7-19-16/h7,9,12-15,20H,4-6,8,10-11H2,1-3H3/t12-,13+,14+,15-/m0/s1.
What are the key properties of 3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one?
3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one has a molecular weight of 332.45 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]piperidin-1-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 129343258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).