(8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

C13H21N5O2 — CID 75537141

IUPAC(8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCOCCN1C[C@H]2CN(Cc3ncc[nH]3)CCN2C1=O
InChIInChI=1S/C13H21N5O2/c1-20-7-6-17-9-11-8-16(4-5-18(11)13(17)19)10-12-14-2-3-15-12/h2-3,11H,4-10H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyXEGXMWAEXJLDLD-LLVKDONJSA-N
MW279.34 g/mol
LogP-0.02
Rot. Bonds5

About (8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

(8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 75537141) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID75537141
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name(8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCOCCN1C[C@H]2CN(Cc3ncc[nH]3)CCN2C1=O
InChIInChI=1S/C13H21N5O2/c1-20-7-6-17-9-11-8-16(4-5-18(11)13(17)19)10-12-14-2-3-15-12/h2-3,11H,4-10H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyXEGXMWAEXJLDLD-LLVKDONJSA-N
XLogP-0.02
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 75537141) is (8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is COCCN1C[C@H]2CN(Cc3ncc[nH]3)CCN2C1=O.
What is the InChIKey of (8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is XEGXMWAEXJLDLD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-20-7-6-17-9-11-8-16(4-5-18(11)13(17)19)10-12-14-2-3-15-12/h2-3,11H,4-10H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 279.34 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-(1H-imidazol-2-ylmethyl)-2-(2-methoxyethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75537141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).