7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C13H18N4O3S — CID 79095726

IUPAC7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1ccc(CS(=O)(=O)N2CCN3C(=O)NCC3C2)cc1
InChIInChI=1S/C13H18N4O3S/c14-11-3-1-10(2-4-11)9-21(19,20)16-5-6-17-12(8-16)7-15-13(17)18/h1-4,12H,5-9,14H2,(H,15,18)
InChIKeyQMANWFLWQFNOKL-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.19
Rot. Bonds3

About 7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79095726) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79095726
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1ccc(CS(=O)(=O)N2CCN3C(=O)NCC3C2)cc1
InChIInChI=1S/C13H18N4O3S/c14-11-3-1-10(2-4-11)9-21(19,20)16-5-6-17-12(8-16)7-15-13(17)18/h1-4,12H,5-9,14H2,(H,15,18)
InChIKeyQMANWFLWQFNOKL-UHFFFAOYSA-N
XLogP-0.19
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095255
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonylmethyl)aniline
CID 61107563
7-(4-amino-2-methylphenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095885
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonylmethyl]aniline
CID 79166016
3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid
CID 79092333
1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine
CID 63168569
7-(4-amino-3-fluorophenyl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 82846171
4-(3,6-dihydro-2H-pyridin-1-ylsulfonylmethyl)aniline
CID 114407534
7-[5-(aminomethyl)thiophen-2-yl]sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 106266443
[1-[(4-aminophenyl)methylsulfonyl]piperidin-4-yl]methanol
CID 43133135
7-(5-bromothiophen-2-yl)sulfonyl-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095575
7-[3-(5-amino-2-oxo-1-pyridinyl)propyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79095689

Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79095726) is 7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Nc1ccc(CS(=O)(=O)N2CCN3C(=O)NCC3C2)cc1.
What is the InChIKey of 7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is QMANWFLWQFNOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c14-11-3-1-10(2-4-11)9-21(19,20)16-5-6-17-12(8-16)7-15-13(17)18/h1-4,12H,5-9,14H2,(H,15,18).
What are the key properties of 7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 310.38 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminophenyl)methylsulfonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79095726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).