6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one

C18H22N4O — CID 56683754

IUPAC6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one
SMILESCn1nc(-c2ccc(N3CCN4CCC[C@H]4C3)cc2)ccc1=O
InChIInChI=1S/C18H22N4O/c1-20-18(23)9-8-17(19-20)14-4-6-15(7-5-14)22-12-11-21-10-2-3-16(21)13-22/h4-9,16H,2-3,10-13H2,1H3/t16-/m0/s1
InChIKeyJFOUZFDYWOEXQS-INIZCTEOSA-N
MW310.40 g/mol
LogP1.73
Rot. Bonds2

About 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one

6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one (PubChem CID 56683754) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one
PubChem CID56683754
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one
SMILESCn1nc(-c2ccc(N3CCN4CCC[C@H]4C3)cc2)ccc1=O
InChIInChI=1S/C18H22N4O/c1-20-18(23)9-8-17(19-20)14-4-6-15(7-5-14)22-12-11-21-10-2-3-16(21)13-22/h4-9,16H,2-3,10-13H2,1H3/t16-/m0/s1
InChIKeyJFOUZFDYWOEXQS-INIZCTEOSA-N
XLogP1.73
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one (CID 56683754) is 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one is Cn1nc(-c2ccc(N3CCN4CCC[C@H]4C3)cc2)ccc1=O.
What is the InChIKey of 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one?
The InChIKey is JFOUZFDYWOEXQS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N4O/c1-20-18(23)9-8-17(19-20)14-4-6-15(7-5-14)22-12-11-21-10-2-3-16(21)13-22/h4-9,16H,2-3,10-13H2,1H3/t16-/m0/s1.
What are the key properties of 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one?
6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one has a molecular weight of 310.40 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]phenyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 56683754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).