1-[(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]-3-benzylurea

C24H26N6O3 — CID 172884279

IUPAC1-[(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]-3-benzylurea
SMILESO=C(NCc1ccccc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4)o3)N2C1
InChIInChI=1S/C24H26N6O3/c31-22-20-11-18(27-24(32)26-13-16-7-3-1-4-8-16)15-30(20)19(14-25-22)12-21-28-29-23(33-21)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,25,31)(H2,26,27,32)/t18-,19+,20-/m0/s1
InChIKeyASMZFMTYKLPRIE-ZCNNSNEGSA-N
MW446.51 g/mol
LogP1.72
Rot. Bonds6

About 1-[(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]-3-benzylurea

1-[(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]-3-benzylurea (PubChem CID 172884279) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[(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]-3-benzylurea.

Molecular Properties

Compound Name1-[(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]-3-benzylurea
PubChem CID172884279
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name1-[(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]-3-benzylurea
SMILESO=C(NCc1ccccc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4)o3)N2C1
InChIInChI=1S/C24H26N6O3/c31-22-20-11-18(27-24(32)26-13-16-7-3-1-4-8-16)15-30(20)19(14-25-22)12-21-28-29-23(33-21)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,25,31)(H2,26,27,32)/t18-,19+,20-/m0/s1
InChIKeyASMZFMTYKLPRIE-ZCNNSNEGSA-N
XLogP1.72
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-3-benzylurea?
The IUPAC name of 1-[(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]-3-benzylurea (CID 172884279) is 1-[(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]-3-benzylurea.
What is the SMILES notation for 1-[(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]-3-benzylurea?
The canonical SMILES for 1-[(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]-3-benzylurea is O=C(NCc1ccccc1)N[C@H]1C[C@H]2C(=O)NC[C@@H](Cc3nnc(-c4ccccc4)o3)N2C1.
What is the InChIKey of 1-[(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]-3-benzylurea?
The InChIKey is ASMZFMTYKLPRIE-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H26N6O3/c31-22-20-11-18(27-24(32)26-13-16-7-3-1-4-8-16)15-30(20)19(14-25-22)12-21-28-29-23(33-21)17-9-5-2-6-10-17/h1-10,18-20H,11-15H2,(H,25,31)(H2,26,27,32)/t18-,19+,20-/m0/s1.
What are the key properties of 1-[(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]-3-benzylurea?
1-[(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]-3-benzylurea has a molecular weight of 446.51 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-3-benzylurea is sourced from PubChem (CID 172884279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).