(8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

C21H25N3O3S — CID 75368585

IUPAC(8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCS(=O)(=O)c1ccc(CN2CCN3C(=O)N(Cc4ccccc4)C[C@H]3C2)cc1
InChIInChI=1S/C21H25N3O3S/c1-28(26,27)20-9-7-18(8-10-20)13-22-11-12-24-19(15-22)16-23(21(24)25)14-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3/t19-/m1/s1
InChIKeyZMVZQCZBKIJQJQ-LJQANCHMSA-N
MW399.52 g/mol
LogP2.21
Rot. Bonds5

About (8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

(8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 75368585) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is (8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID75368585
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name(8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCS(=O)(=O)c1ccc(CN2CCN3C(=O)N(Cc4ccccc4)C[C@H]3C2)cc1
InChIInChI=1S/C21H25N3O3S/c1-28(26,27)20-9-7-18(8-10-20)13-22-11-12-24-19(15-22)16-23(21(24)25)14-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3/t19-/m1/s1
InChIKeyZMVZQCZBKIJQJQ-LJQANCHMSA-N
XLogP2.21
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
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CID 10492024
(1R,5S)-6-benzyl-3-[(4-methylsulfonylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133127610
(8aR)-2-[(4-fluorophenyl)methyl]-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537096
(8aR)-2-[(4-methoxyphenyl)methyl]-7-[[3-(trifluoromethoxy)phenyl]methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75368633
2-benzyl-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 54775508
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1-benzyl-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]imidazolidin-2-one
CID 53083205
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
7-[(4-fluorophenyl)methyl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 163059698
7-benzylsulfonyl-2-(pyridin-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 162790194
(8aR)-N-benzyl-2-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 75536996

Frequently Asked Questions

What is the IUPAC name of (8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 75368585) is (8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is CS(=O)(=O)c1ccc(CN2CCN3C(=O)N(Cc4ccccc4)C[C@H]3C2)cc1.
What is the InChIKey of (8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is ZMVZQCZBKIJQJQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-28(26,27)20-9-7-18(8-10-20)13-22-11-12-24-19(15-22)16-23(21(24)25)14-17-5-3-2-4-6-17/h2-10,19H,11-16H2,1H3/t19-/m1/s1.
What are the key properties of (8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 399.52 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-2-benzyl-7-[(4-methylsulfonylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75368585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).