N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide

C21H21N7O3 — CID 172884252

IUPACN-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4)o3)N2C1)c1cnccn1
InChIInChI=1S/C21H21N7O3/c29-19(16-11-22-6-7-23-16)25-14-8-17-20(30)24-10-15(28(17)12-14)9-18-26-27-21(31-18)13-4-2-1-3-5-13/h1-7,11,14-15,17H,8-10,12H2,(H,24,30)(H,25,29)/t14-,15+,17-/m0/s1
InChIKeyXHMMMOFFMVQYDC-UXLLHSPISA-N
MW419.45 g/mol
LogP0.44
Rot. Bonds5

About N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide

N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide (PubChem CID 172884252) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide
PubChem CID172884252
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC NameN-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4)o3)N2C1)c1cnccn1
InChIInChI=1S/C21H21N7O3/c29-19(16-11-22-6-7-23-16)25-14-8-17-20(30)24-10-15(28(17)12-14)9-18-26-27-21(31-18)13-4-2-1-3-5-13/h1-7,11,14-15,17H,8-10,12H2,(H,24,30)(H,25,29)/t14-,15+,17-/m0/s1
InChIKeyXHMMMOFFMVQYDC-UXLLHSPISA-N
XLogP0.44
TPSA126.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide (CID 172884252) is N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide is O=C(N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4)o3)N2C1)c1cnccn1.
What is the InChIKey of N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide?
The InChIKey is XHMMMOFFMVQYDC-UXLLHSPISA-N. The full InChI is InChI=1S/C21H21N7O3/c29-19(16-11-22-6-7-23-16)25-14-8-17-20(30)24-10-15(28(17)12-14)9-18-26-27-21(31-18)13-4-2-1-3-5-13/h1-7,11,14-15,17H,8-10,12H2,(H,24,30)(H,25,29)/t14-,15+,17-/m0/s1.
What are the key properties of N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide?
N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8aS)-1-oxo-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 172884252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).