4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid

C19H19N3O4 — CID 137385803

IUPAC4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(N3C[C@@H]4CNCCN4C3=O)cc2)cc1
InChIInChI=1S/C19H19N3O4/c23-18(24)13-1-5-16(6-2-13)26-17-7-3-14(4-8-17)22-12-15-11-20-9-10-21(15)19(22)25/h1-8,15,20H,9-12H2,(H,23,24)/t15-/m0/s1
InChIKeyPRPJNOSFDNFEHK-HNNXBMFYSA-N
MW353.38 g/mol
LogP2.39
Rot. Bonds4

About 4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid

4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid (PubChem CID 137385803) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
PubChem CID137385803
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(N3C[C@@H]4CNCCN4C3=O)cc2)cc1
InChIInChI=1S/C19H19N3O4/c23-18(24)13-1-5-16(6-2-13)26-17-7-3-14(4-8-17)22-12-15-11-20-9-10-21(15)19(22)25/h1-8,15,20H,9-12H2,(H,23,24)/t15-/m0/s1
InChIKeyPRPJNOSFDNFEHK-HNNXBMFYSA-N
XLogP2.39
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid?
The IUPAC name of 4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid (CID 137385803) is 4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid?
The canonical SMILES for 4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid is O=C(O)c1ccc(Oc2ccc(N3C[C@@H]4CNCCN4C3=O)cc2)cc1.
What is the InChIKey of 4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid?
The InChIKey is PRPJNOSFDNFEHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-18(24)13-1-5-16(6-2-13)26-17-7-3-14(4-8-17)22-12-15-11-20-9-10-21(15)19(22)25/h1-8,15,20H,9-12H2,(H,23,24)/t15-/m0/s1.
What are the key properties of 4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid?
4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid has a molecular weight of 353.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid is sourced from PubChem (CID 137385803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).