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

C20H25N3O5 — CID 7682087

IUPAC5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C20H25N3O5/c1-20(2,11-17(25)26)10-16(24)21-8-9-22-15(13-21)18(27)23(19(22)28)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyDKHBLLPFNPHIFI-OAHLLOKOSA-N
MW387.44 g/mol
LogP1.55
Rot. Bonds6

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

5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 7682087) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID7682087
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1
InChIInChI=1S/C20H25N3O5/c1-20(2,11-17(25)26)10-16(24)21-8-9-22-15(13-21)18(27)23(19(22)28)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,25,26)/t15-/m1/s1
InChIKeyDKHBLLPFNPHIFI-OAHLLOKOSA-N
XLogP1.55
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(S)-1-(3-((S)-1,3-dioxo-10,10a-dihydroimidazo[1,5-b]isoquinolin-2(1H,3H,5H)-yl)propanoyl)pyrrolidine-2-carboxylic acid
CID 7097339
(2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoic acid
CID 53326018
(2R)-1-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoyl]pyrrolidine-2-carboxylic acid
CID 7097097
2-[2-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethyl]sulfanylacetic acid
CID 7156463
5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-5-oxopentanoic acid
CID 7156459
5-[(4aS,7aR)-1-[(3-fluorophenyl)methyl]-2,4-dioxo-3-propan-2-yl-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 7156465
(8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7682060
(4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11886587
2-[1-[2-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7675202
2-[1-[2-[(8aS)-1,3-dioxo-2-[(1S)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 7675156
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
2-Acetyl-8-[(benzylamino)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72841671

Frequently Asked Questions

What is the IUPAC name of 5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 7682087) is 5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCN2C(=O)N(Cc3ccccc3)C(=O)[C@H]2C1.
What is the InChIKey of 5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is DKHBLLPFNPHIFI-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-20(2,11-17(25)26)10-16(24)21-8-9-22-15(13-21)18(27)23(19(22)28)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 387.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8aR)-2-benzyl-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 7682087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).