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

C18H24N2O2 — CID 118738668

IUPAC[(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN2C[C@H](c3ccccc3)[C@@H](CO)[C@H]2C1
InChIInChI=1S/C18H24N2O2/c21-12-16-15(13-4-2-1-3-5-13)10-19-8-9-20(11-17(16)19)18(22)14-6-7-14/h1-5,14-17,21H,6-12H2/t15-,16-,17-/m1/s1
InChIKeyHTRWKYQAAFZWOS-BRWVUGGUSA-N
MW300.40 g/mol
LogP1.32
Rot. Bonds3

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

[(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone (PubChem CID 118738668) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is [(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone
PubChem CID118738668
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name[(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN2C[C@H](c3ccccc3)[C@@H](CO)[C@H]2C1
InChIInChI=1S/C18H24N2O2/c21-12-16-15(13-4-2-1-3-5-13)10-19-8-9-20(11-17(16)19)18(22)14-6-7-14/h1-5,14-17,21H,6-12H2/t15-,16-,17-/m1/s1
InChIKeyHTRWKYQAAFZWOS-BRWVUGGUSA-N
XLogP1.32
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone?
The IUPAC name of [(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone (CID 118738668) is [(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone?
The canonical SMILES for [(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCN2C[C@H](c3ccccc3)[C@@H](CO)[C@H]2C1.
What is the InChIKey of [(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone?
The InChIKey is HTRWKYQAAFZWOS-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-12-16-15(13-4-2-1-3-5-13)10-19-8-9-20(11-17(16)19)18(22)14-6-7-14/h1-5,14-17,21H,6-12H2/t15-,16-,17-/m1/s1.
What are the key properties of [(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone?
[(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone has a molecular weight of 300.40 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R,8aS)-8-(hydroxymethyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 118738668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).