5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid

C21H27N3O5 — CID 7675165

IUPAC5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESC[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(C(=O)CC(C)(C)CC(=O)O)CCN2C1=O
InChIInChI=1S/C21H27N3O5/c1-14(15-7-5-4-6-8-15)24-19(28)16-13-22(9-10-23(16)20(24)29)17(25)11-21(2,3)12-18(26)27/h4-8,14,16H,9-13H2,1-3H3,(H,26,27)/t14-,16+/m1/s1
InChIKeyNHRKKSAPFOGDSC-ZBFHGGJFSA-N
MW401.46 g/mol
LogP2.11
Rot. Bonds6

About 5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 7675165) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID7675165
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESC[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(C(=O)CC(C)(C)CC(=O)O)CCN2C1=O
InChIInChI=1S/C21H27N3O5/c1-14(15-7-5-4-6-8-15)24-19(28)16-13-22(9-10-23(16)20(24)29)17(25)11-21(2,3)12-18(26)27/h4-8,14,16H,9-13H2,1-3H3,(H,26,27)/t14-,16+/m1/s1
InChIKeyNHRKKSAPFOGDSC-ZBFHGGJFSA-N
XLogP2.11
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 7675165) is 5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid is C[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(C(=O)CC(C)(C)CC(=O)O)CCN2C1=O.
What is the InChIKey of 5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is NHRKKSAPFOGDSC-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14(15-7-5-4-6-8-15)24-19(28)16-13-22(9-10-23(16)20(24)29)17(25)11-21(2,3)12-18(26)27/h4-8,14,16H,9-13H2,1-3H3,(H,26,27)/t14-,16+/m1/s1.
What are the key properties of 5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 401.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 7675165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).