3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole

C21H19ClN6O — CID 58812259

IUPAC3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole
SMILES[C-]#[N+]c1nccnc1N1CCN2[C@@H](CC[C@@H]2c2cc(-c3ccccc3Cl)on2)C1
InChIInChI=1S/C21H19ClN6O/c1-23-20-21(25-9-8-24-20)27-10-11-28-14(13-27)6-7-18(28)17-12-19(29-26-17)15-4-2-3-5-16(15)22/h2-5,8-9,12,14,18H,6-7,10-11,13H2/t14-,18+/m0/s1
InChIKeyJQKNFBIMBGXVKN-KBXCAEBGSA-N
MW406.88 g/mol
LogP4.36
Rot. Bonds3

About 3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole

3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole (PubChem CID 58812259) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole
PubChem CID58812259
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole
SMILES[C-]#[N+]c1nccnc1N1CCN2[C@@H](CC[C@@H]2c2cc(-c3ccccc3Cl)on2)C1
InChIInChI=1S/C21H19ClN6O/c1-23-20-21(25-9-8-24-20)27-10-11-28-14(13-27)6-7-18(28)17-12-19(29-26-17)15-4-2-3-5-16(15)22/h2-5,8-9,12,14,18H,6-7,10-11,13H2/t14-,18+/m0/s1
InChIKeyJQKNFBIMBGXVKN-KBXCAEBGSA-N
XLogP4.36
TPSA62.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole?
The IUPAC name of 3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole (CID 58812259) is 3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole.
What is the SMILES notation for 3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole?
The canonical SMILES for 3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole is [C-]#[N+]c1nccnc1N1CCN2[C@@H](CC[C@@H]2c2cc(-c3ccccc3Cl)on2)C1.
What is the InChIKey of 3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole?
The InChIKey is JQKNFBIMBGXVKN-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-23-20-21(25-9-8-24-20)27-10-11-28-14(13-27)6-7-18(28)17-12-19(29-26-17)15-4-2-3-5-16(15)22/h2-5,8-9,12,14,18H,6-7,10-11,13H2/t14-,18+/m0/s1.
What are the key properties of 3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole?
3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole has a molecular weight of 406.88 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R,8aS)-2-(3-isocyanopyrazin-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-yl]-5-(2-chlorophenyl)-1,2-oxazole is sourced from PubChem (CID 58812259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).