(8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid

C20H18N4O4 — CID 175045441

IUPAC(8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(N3C[C@@H]4CN(C(=O)O)CCN4C3=O)cc2)cc1
InChIInChI=1S/C20H18N4O4/c21-11-14-1-5-17(6-2-14)28-18-7-3-15(4-8-18)24-13-16-12-22(20(26)27)9-10-23(16)19(24)25/h1-8,16H,9-10,12-13H2,(H,26,27)/t16-/m0/s1
InChIKeyFGLOWQFBGKFZLF-INIZCTEOSA-N
MW378.39 g/mol
LogP2.95
Rot. Bonds3

About (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid

(8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid (PubChem CID 175045441) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
PubChem CID175045441
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name(8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(N3C[C@@H]4CN(C(=O)O)CCN4C3=O)cc2)cc1
InChIInChI=1S/C20H18N4O4/c21-11-14-1-5-17(6-2-14)28-18-7-3-15(4-8-18)24-13-16-12-22(20(26)27)9-10-23(16)19(24)25/h1-8,16H,9-10,12-13H2,(H,26,27)/t16-/m0/s1
InChIKeyFGLOWQFBGKFZLF-INIZCTEOSA-N
XLogP2.95
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The IUPAC name of (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid (CID 175045441) is (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The canonical SMILES for (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid is N#Cc1ccc(Oc2ccc(N3C[C@@H]4CN(C(=O)O)CCN4C3=O)cc2)cc1.
What is the InChIKey of (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The InChIKey is FGLOWQFBGKFZLF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N4O4/c21-11-14-1-5-17(6-2-14)28-18-7-3-15(4-8-18)24-13-16-12-22(20(26)27)9-10-23(16)19(24)25/h1-8,16H,9-10,12-13H2,(H,26,27)/t16-/m0/s1.
What are the key properties of (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
(8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid has a molecular weight of 378.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 175045441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).