4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one

C21H21N3O — CID 146861620

IUPAC4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one
SMILESO=C(CCc1cccc(-c2cn3c(n2)CCC3)c1)Cc1ccncc1
InChIInChI=1S/C21H21N3O/c25-19(14-17-8-10-22-11-9-17)7-6-16-3-1-4-18(13-16)20-15-24-12-2-5-21(24)23-20/h1,3-4,8-11,13,15H,2,5-7,12,14H2
InChIKeySKTKLEXGYBIDOI-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.64
Rot. Bonds6

About 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one

4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one (PubChem CID 146861620) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one.

Molecular Properties

Compound Name4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one
PubChem CID146861620
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one
SMILESO=C(CCc1cccc(-c2cn3c(n2)CCC3)c1)Cc1ccncc1
InChIInChI=1S/C21H21N3O/c25-19(14-17-8-10-22-11-9-17)7-6-16-3-1-4-18(13-16)20-15-24-12-2-5-21(24)23-20/h1,3-4,8-11,13,15H,2,5-7,12,14H2
InChIKeySKTKLEXGYBIDOI-UHFFFAOYSA-N
XLogP3.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one?
The IUPAC name of 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one (CID 146861620) is 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one.
What is the SMILES notation for 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one?
The canonical SMILES for 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one is O=C(CCc1cccc(-c2cn3c(n2)CCC3)c1)Cc1ccncc1.
What is the InChIKey of 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one?
The InChIKey is SKTKLEXGYBIDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c25-19(14-17-8-10-22-11-9-17)7-6-16-3-1-4-18(13-16)20-15-24-12-2-5-21(24)23-20/h1,3-4,8-11,13,15H,2,5-7,12,14H2.
What are the key properties of 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one?
4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one has a molecular weight of 331.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]-1-pyridin-4-ylbutan-2-one is sourced from PubChem (CID 146861620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).