7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C12H16ClN5O — CID 79094056

IUPAC7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1ccc(Cl)c(CN2CCN3C(=O)NCC3C2)n1
InChIInChI=1S/C12H16ClN5O/c13-9-1-2-11(14)16-10(9)7-17-3-4-18-8(6-17)5-15-12(18)19/h1-2,8H,3-7H2,(H2,14,16)(H,15,19)
InChIKeyCMKVHCFUHIONCQ-UHFFFAOYSA-N
MW281.75 g/mol
LogP0.53
Rot. Bonds2

About 7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79094056) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79094056
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESNc1ccc(Cl)c(CN2CCN3C(=O)NCC3C2)n1
InChIInChI=1S/C12H16ClN5O/c13-9-1-2-11(14)16-10(9)7-17-3-4-18-8(6-17)5-15-12(18)19/h1-2,8H,3-7H2,(H2,14,16)(H,15,19)
InChIKeyCMKVHCFUHIONCQ-UHFFFAOYSA-N
XLogP0.53
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79094056) is 7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is Nc1ccc(Cl)c(CN2CCN3C(=O)NCC3C2)n1.
What is the InChIKey of 7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is CMKVHCFUHIONCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c13-9-1-2-11(14)16-10(9)7-17-3-4-18-8(6-17)5-15-12(18)19/h1-2,8H,3-7H2,(H2,14,16)(H,15,19).
What are the key properties of 7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 281.75 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-amino-3-chloro-2-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79094056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).