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

C20H23N3O2 — CID 97458417

IUPAC[(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN2C[C@H](OCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C20H23N3O2/c24-20(17-7-4-8-21-12-17)23-10-9-22-14-19(11-18(22)13-23)25-15-16-5-2-1-3-6-16/h1-8,12,18-19H,9-11,13-15H2/t18-,19+/m0/s1
InChIKeyFHTLTQDLPLKLDS-RBUKOAKNSA-N
MW337.42 g/mol
LogP2.20
Rot. Bonds4

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

[(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone (PubChem CID 97458417) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone
PubChem CID97458417
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN2C[C@H](OCc3ccccc3)C[C@H]2C1
InChIInChI=1S/C20H23N3O2/c24-20(17-7-4-8-21-12-17)23-10-9-22-14-19(11-18(22)13-23)25-15-16-5-2-1-3-6-16/h1-8,12,18-19H,9-11,13-15H2/t18-,19+/m0/s1
InChIKeyFHTLTQDLPLKLDS-RBUKOAKNSA-N
XLogP2.20
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone (CID 97458417) is [(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCN2C[C@H](OCc3ccccc3)C[C@H]2C1.
What is the InChIKey of [(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone?
The InChIKey is FHTLTQDLPLKLDS-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-20(17-7-4-8-21-12-17)23-10-9-22-14-19(11-18(22)13-23)25-15-16-5-2-1-3-6-16/h1-8,12,18-19H,9-11,13-15H2/t18-,19+/m0/s1.
What are the key properties of [(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone?
[(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone has a molecular weight of 337.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aS)-7-phenylmethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 97458417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).