[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone

C18H21N5O2 — CID 97458412

IUPAC[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1
InChIInChI=1S/C18H21N5O2/c24-18(15-3-5-20-21-10-15)23-7-6-22-12-17(8-16(22)11-23)25-13-14-2-1-4-19-9-14/h1-5,9-10,16-17H,6-8,11-13H2/t16-,17+/m0/s1
InChIKeyHBSVSMUUBCFTPB-DLBZAZTESA-N
MW339.40 g/mol
LogP0.99
Rot. Bonds4

About [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone

[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone (PubChem CID 97458412) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone
PubChem CID97458412
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1
InChIInChI=1S/C18H21N5O2/c24-18(15-3-5-20-21-10-15)23-7-6-22-12-17(8-16(22)11-23)25-13-14-2-1-4-19-9-14/h1-5,9-10,16-17H,6-8,11-13H2/t16-,17+/m0/s1
InChIKeyHBSVSMUUBCFTPB-DLBZAZTESA-N
XLogP0.99
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone (CID 97458412) is [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CCN2C[C@H](OCc3cccnc3)C[C@H]2C1.
What is the InChIKey of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone?
The InChIKey is HBSVSMUUBCFTPB-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21N5O2/c24-18(15-3-5-20-21-10-15)23-7-6-22-12-17(8-16(22)11-23)25-13-14-2-1-4-19-9-14/h1-5,9-10,16-17H,6-8,11-13H2/t16-,17+/m0/s1.
What are the key properties of [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone?
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone has a molecular weight of 339.40 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97458412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).