(8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid

C13H19N3O4 — CID 170547593

IUPAC(8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESO=C(O)[C@H]1NCCN2C(=O)N(C34CC(CO)(C3)C4)C[C@H]12
InChIInChI=1S/C13H19N3O4/c17-7-12-4-13(5-12,6-12)16-3-8-9(10(18)19)14-1-2-15(8)11(16)20/h8-9,14,17H,1-7H2,(H,18,19)/t8-,9+,12?,13?/m1/s1
InChIKeyCQYGMAUANKZKAD-SPRRSRPBSA-N
MW281.31 g/mol
LogP-0.94
Rot. Bonds3

About (8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid

(8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid (PubChem CID 170547593) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is (8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid.

Molecular Properties

Compound Name(8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid
PubChem CID170547593
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name(8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid
SMILESO=C(O)[C@H]1NCCN2C(=O)N(C34CC(CO)(C3)C4)C[C@H]12
InChIInChI=1S/C13H19N3O4/c17-7-12-4-13(5-12,6-12)16-3-8-9(10(18)19)14-1-2-15(8)11(16)20/h8-9,14,17H,1-7H2,(H,18,19)/t8-,9+,12?,13?/m1/s1
InChIKeyCQYGMAUANKZKAD-SPRRSRPBSA-N
XLogP-0.94
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid?
The IUPAC name of (8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid (CID 170547593) is (8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid.
What is the SMILES notation for (8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid?
The canonical SMILES for (8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid is O=C(O)[C@H]1NCCN2C(=O)N(C34CC(CO)(C3)C4)C[C@H]12.
What is the InChIKey of (8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid?
The InChIKey is CQYGMAUANKZKAD-SPRRSRPBSA-N. The full InChI is InChI=1S/C13H19N3O4/c17-7-12-4-13(5-12,6-12)16-3-8-9(10(18)19)14-1-2-15(8)11(16)20/h8-9,14,17H,1-7H2,(H,18,19)/t8-,9+,12?,13?/m1/s1.
What are the key properties of (8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid?
(8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylic acid is sourced from PubChem (CID 170547593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).