(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one

C17H28N4O2 — CID 26397556

IUPAC(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one
SMILESCc1cnc(CNC[C@@]2(O)CCCN(CC(C)(C)C)C2=O)cn1
InChIInChI=1S/C17H28N4O2/c1-13-8-20-14(10-19-13)9-18-11-17(23)6-5-7-21(15(17)22)12-16(2,3)4/h8,10,18,23H,5-7,9,11-12H2,1-4H3/t17-/m0/s1
InChIKeyPZJXTGMQWUZHCJ-KRWDZBQOSA-N
MW320.44 g/mol
LogP1.27
Rot. Bonds5

About (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one

(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one (PubChem CID 26397556) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one
PubChem CID26397556
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one
SMILESCc1cnc(CNC[C@@]2(O)CCCN(CC(C)(C)C)C2=O)cn1
InChIInChI=1S/C17H28N4O2/c1-13-8-20-14(10-19-13)9-18-11-17(23)6-5-7-21(15(17)22)12-16(2,3)4/h8,10,18,23H,5-7,9,11-12H2,1-4H3/t17-/m0/s1
InChIKeyPZJXTGMQWUZHCJ-KRWDZBQOSA-N
XLogP1.27
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one?
The IUPAC name of (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one (CID 26397556) is (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one is Cc1cnc(CNC[C@@]2(O)CCCN(CC(C)(C)C)C2=O)cn1.
What is the InChIKey of (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one?
The InChIKey is PZJXTGMQWUZHCJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13-8-20-14(10-19-13)9-18-11-17(23)6-5-7-21(15(17)22)12-16(2,3)4/h8,10,18,23H,5-7,9,11-12H2,1-4H3/t17-/m0/s1.
What are the key properties of (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one?
(3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one has a molecular weight of 320.44 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(5-methylpyrazin-2-yl)methylamino]methyl]piperidin-2-one is sourced from PubChem (CID 26397556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).