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

C14H17ClN4O — CID 131734934

IUPAC3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile
SMILESN#Cc1cc(N)c(Cl)c(N2CCN3C[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C14H17ClN4O/c15-14-12(17)3-9(6-16)4-13(14)19-2-1-18-8-11(20)5-10(18)7-19/h3-4,10-11,20H,1-2,5,7-8,17H2/t10-,11+/m0/s1
InChIKeySZSJILXPOCAFJK-WDEREUQCSA-N
MW292.77 g/mol
LogP1.05
Rot. Bonds1

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

3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile (PubChem CID 131734934) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile
PubChem CID131734934
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile
SMILESN#Cc1cc(N)c(Cl)c(N2CCN3C[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C14H17ClN4O/c15-14-12(17)3-9(6-16)4-13(14)19-2-1-18-8-11(20)5-10(18)7-19/h3-4,10-11,20H,1-2,5,7-8,17H2/t10-,11+/m0/s1
InChIKeySZSJILXPOCAFJK-WDEREUQCSA-N
XLogP1.05
TPSA76.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile?
The IUPAC name of 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile (CID 131734934) is 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile.
What is the SMILES notation for 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile?
The canonical SMILES for 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile is N#Cc1cc(N)c(Cl)c(N2CCN3C[C@H](O)C[C@H]3C2)c1.
What is the InChIKey of 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile?
The InChIKey is SZSJILXPOCAFJK-WDEREUQCSA-N. The full InChI is InChI=1S/C14H17ClN4O/c15-14-12(17)3-9(6-16)4-13(14)19-2-1-18-8-11(20)5-10(18)7-19/h3-4,10-11,20H,1-2,5,7-8,17H2/t10-,11+/m0/s1.
What are the key properties of 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile?
3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile has a molecular weight of 292.77 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R,8aS)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-amino-4-chlorobenzonitrile is sourced from PubChem (CID 131734934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).