5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one

C18H23N5O3 — CID 110234002

IUPAC5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one
SMILESCC1(C)CC(CC(=O)N2CCC(c3[nH]nc4nccnc34)CC2)C(=O)O1
InChIInChI=1S/C18H23N5O3/c1-18(2)10-12(17(25)26-18)9-13(24)23-7-3-11(4-8-23)14-15-16(22-21-14)20-6-5-19-15/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21,22)
InChIKeyYFWULESXKADDPL-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.79
Rot. Bonds3

About 5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one

5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one (PubChem CID 110234002) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one
PubChem CID110234002
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one
SMILESCC1(C)CC(CC(=O)N2CCC(c3[nH]nc4nccnc34)CC2)C(=O)O1
InChIInChI=1S/C18H23N5O3/c1-18(2)10-12(17(25)26-18)9-13(24)23-7-3-11(4-8-23)14-15-16(22-21-14)20-6-5-19-15/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21,22)
InChIKeyYFWULESXKADDPL-UHFFFAOYSA-N
XLogP1.79
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one?
The IUPAC name of 5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one (CID 110234002) is 5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one.
What is the SMILES notation for 5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one?
The canonical SMILES for 5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one is CC1(C)CC(CC(=O)N2CCC(c3[nH]nc4nccnc34)CC2)C(=O)O1.
What is the InChIKey of 5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one?
The InChIKey is YFWULESXKADDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-18(2)10-12(17(25)26-18)9-13(24)23-7-3-11(4-8-23)14-15-16(22-21-14)20-6-5-19-15/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,20,21,22).
What are the key properties of 5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one?
5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one has a molecular weight of 357.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[2-oxo-2-[4-(2H-pyrazolo[3,4-b]pyrazin-3-yl)piperidin-1-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 110234002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).