methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate

C15H19N3O3 — CID 82958535

IUPACmethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCN2C(=O)NCC2C1
InChIInChI=1S/C15H19N3O3/c1-21-14(19)13-5-3-2-4-11(13)9-17-6-7-18-12(10-17)8-16-15(18)20/h2-5,12H,6-10H2,1H3,(H,16,20)
InChIKeyMNWFYALQQNWVPX-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.68
Rot. Bonds3

About methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate

methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate (PubChem CID 82958535) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate
PubChem CID82958535
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Namemethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCN2C(=O)NCC2C1
InChIInChI=1S/C15H19N3O3/c1-21-14(19)13-5-3-2-4-11(13)9-17-6-7-18-12(10-17)8-16-15(18)20/h2-5,12H,6-10H2,1H3,(H,16,20)
InChIKeyMNWFYALQQNWVPX-UHFFFAOYSA-N
XLogP0.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
7-[[3-(aminomethyl)-2-fluorophenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 107113507
methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 82969270
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 74889914
2-[4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]phenyl]acetic acid
CID 105346095
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
7-[2-[(dimethylamino)methyl]benzoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 154754645
7-[(4-hydroxyphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 82974652
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate (CID 82958535) is methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate is COC(=O)c1ccccc1CN1CCN2C(=O)NCC2C1.
What is the InChIKey of methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate?
The InChIKey is MNWFYALQQNWVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-14(19)13-5-3-2-4-11(13)9-17-6-7-18-12(10-17)8-16-15(18)20/h2-5,12H,6-10H2,1H3,(H,16,20).
What are the key properties of methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate?
methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate has a molecular weight of 289.33 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate is sourced from PubChem (CID 82958535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).