[(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone

C18H19ClN4O2 — CID 146146772

IUPAC[(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccn2)no1)N1CC[C@H]2CN(C/C=C/Cl)C[C@H]21
InChIInChI=1S/C18H19ClN4O2/c19-6-3-8-22-11-13-5-9-23(16(13)12-22)18(24)17-10-15(21-25-17)14-4-1-2-7-20-14/h1-4,6-7,10,13,16H,5,8-9,11-12H2/b6-3+/t13-,16+/m0/s1
InChIKeyCSLXADLVJSHBQU-RYIFVZQSSA-N
MW358.83 g/mol
LogP2.64
Rot. Bonds4

About [(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone

[(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone (PubChem CID 146146772) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is [(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone
PubChem CID146146772
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name[(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccn2)no1)N1CC[C@H]2CN(C/C=C/Cl)C[C@H]21
InChIInChI=1S/C18H19ClN4O2/c19-6-3-8-22-11-13-5-9-23(16(13)12-22)18(24)17-10-15(21-25-17)14-4-1-2-7-20-14/h1-4,6-7,10,13,16H,5,8-9,11-12H2/b6-3+/t13-,16+/m0/s1
InChIKeyCSLXADLVJSHBQU-RYIFVZQSSA-N
XLogP2.64
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone (CID 146146772) is [(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone is O=C(c1cc(-c2ccccn2)no1)N1CC[C@H]2CN(C/C=C/Cl)C[C@H]21.
What is the InChIKey of [(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone?
The InChIKey is CSLXADLVJSHBQU-RYIFVZQSSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-6-3-8-22-11-13-5-9-23(16(13)12-22)18(24)17-10-15(21-25-17)14-4-1-2-7-20-14/h1-4,6-7,10,13,16H,5,8-9,11-12H2/b6-3+/t13-,16+/m0/s1.
What are the key properties of [(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone?
[(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone has a molecular weight of 358.83 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-5-[(E)-3-chloroprop-2-enyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 146146772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).