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

C19H22N4O2 — CID 56661905

IUPAC6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one
SMILESCn1nc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)ccc1=O
InChIInChI=1S/C19H22N4O2/c1-21-18(24)9-8-17(20-21)14-4-6-15(7-5-14)19(25)23-12-11-22-10-2-3-16(22)13-23/h4-9,16H,2-3,10-13H2,1H3/t16-/m0/s1
InChIKeyUBWFZEDDYVEBOR-INIZCTEOSA-N
MW338.41 g/mol
LogP1.37
Rot. Bonds2

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

6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one (PubChem CID 56661905) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one
PubChem CID56661905
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one
SMILESCn1nc(-c2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2)ccc1=O
InChIInChI=1S/C19H22N4O2/c1-21-18(24)9-8-17(20-21)14-4-6-15(7-5-14)19(25)23-12-11-22-10-2-3-16(22)13-23/h4-9,16H,2-3,10-13H2,1H3/t16-/m0/s1
InChIKeyUBWFZEDDYVEBOR-INIZCTEOSA-N
XLogP1.37
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.37
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]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one (CID 56661905) is 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]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]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one is Cn1nc(-c2ccc(C(=O)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]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one?
The InChIKey is UBWFZEDDYVEBOR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-21-18(24)9-8-17(20-21)14-4-6-15(7-5-14)19(25)23-12-11-22-10-2-3-16(22)13-23/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]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one?
6-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one has a molecular weight of 338.41 g/mol, XLogP of 1.37, 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]pyrazine-2-carbonyl]phenyl]-2-methylpyridazin-3-one is sourced from PubChem (CID 56661905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).