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

C15H19N3O — CID 57229001

IUPAC4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN3C[C@@H](CO)C[C@H]3C2)cc1
InChIInChI=1S/C15H19N3O/c16-8-12-1-3-14(4-2-12)18-6-5-17-9-13(11-19)7-15(17)10-18/h1-4,13,15,19H,5-7,9-11H2/t13-,15-/m0/s1
InChIKeyXENSJWUCTNSEHH-ZFWWWQNUSA-N
MW257.34 g/mol
LogP1.06
Rot. Bonds2

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

4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile (PubChem CID 57229001) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile
PubChem CID57229001
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN3C[C@@H](CO)C[C@H]3C2)cc1
InChIInChI=1S/C15H19N3O/c16-8-12-1-3-14(4-2-12)18-6-5-17-9-13(11-19)7-15(17)10-18/h1-4,13,15,19H,5-7,9-11H2/t13-,15-/m0/s1
InChIKeyXENSJWUCTNSEHH-ZFWWWQNUSA-N
XLogP1.06
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile?
The IUPAC name of 4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile (CID 57229001) is 4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile is N#Cc1ccc(N2CCN3C[C@@H](CO)C[C@H]3C2)cc1.
What is the InChIKey of 4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile?
The InChIKey is XENSJWUCTNSEHH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H19N3O/c16-8-12-1-3-14(4-2-12)18-6-5-17-9-13(11-19)7-15(17)10-18/h1-4,13,15,19H,5-7,9-11H2/t13-,15-/m0/s1.
What are the key properties of 4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile?
4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile has a molecular weight of 257.34 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7S,8aS)-7-(hydroxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 57229001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).