1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone

C21H30N2O2 — CID 118738658

IUPAC1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1CCN2C[C@@H](CO)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C21H30N2O2/c24-15-18-13-22-10-11-23(20(25)12-16-6-4-5-7-16)14-19(22)21(18)17-8-2-1-3-9-17/h1-3,8-9,16,18-19,21,24H,4-7,10-15H2/t18-,19+,21-/m0/s1
InChIKeyPTFBKOBDSOVWRQ-ZVDOUQERSA-N
MW342.48 g/mol
LogP2.49
Rot. Bonds4

About 1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone

1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone (PubChem CID 118738658) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone
PubChem CID118738658
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1CCN2C[C@@H](CO)[C@H](c3ccccc3)[C@H]2C1
InChIInChI=1S/C21H30N2O2/c24-15-18-13-22-10-11-23(20(25)12-16-6-4-5-7-16)14-19(22)21(18)17-8-2-1-3-9-17/h1-3,8-9,16,18-19,21,24H,4-7,10-15H2/t18-,19+,21-/m0/s1
InChIKeyPTFBKOBDSOVWRQ-ZVDOUQERSA-N
XLogP2.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone (CID 118738658) is 1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone is O=C(CC1CCCC1)N1CCN2C[C@@H](CO)[C@H](c3ccccc3)[C@H]2C1.
What is the InChIKey of 1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone?
The InChIKey is PTFBKOBDSOVWRQ-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H30N2O2/c24-15-18-13-22-10-11-23(20(25)12-16-6-4-5-7-16)14-19(22)21(18)17-8-2-1-3-9-17/h1-3,8-9,16,18-19,21,24H,4-7,10-15H2/t18-,19+,21-/m0/s1.
What are the key properties of 1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone?
1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone has a molecular weight of 342.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone is sourced from PubChem (CID 118738658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).