1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one

C20H22BrN3O — CID 165435761

IUPAC1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C20H22BrN3O/c21-18-7-8-19(22-10-18)23-11-16-13-24(14-17(16)12-23)20(25)9-6-15-4-2-1-3-5-15/h1-5,7-8,10,16-17H,6,9,11-14H2
InChIKeyNQJGPIPJFNTQDF-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.37
Rot. Bonds4

About 1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one

1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one (PubChem CID 165435761) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one
PubChem CID165435761
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)N1CC2CN(c3ccc(Br)cn3)CC2C1
InChIInChI=1S/C20H22BrN3O/c21-18-7-8-19(22-10-18)23-11-16-13-24(14-17(16)12-23)20(25)9-6-15-4-2-1-3-5-15/h1-5,7-8,10,16-17H,6,9,11-14H2
InChIKeyNQJGPIPJFNTQDF-UHFFFAOYSA-N
XLogP3.37
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-1-[5-(1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
CID 131646389
2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 134071367
trans-(1R,2S)-2-[1-[3-(4-bromophenyl)propanoyl]azetidin-3-yl]cyclopropane-1-carboxylic acid
CID 167843832
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 35372699
4-phenyl-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]butan-1-one
CID 154830946
1-[3-[(4-bromopyrazol-1-yl)methyl]azetidin-1-yl]-3-phenylpropan-1-one
CID 146080445
1-(3-benzylazetidin-1-yl)-3-phenylpropan-1-one
CID 47082882
2-(5-bromo-2-pyridinyl)-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 163355260
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
2-(5-bromo-2-pyridinyl)-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
CID 155296393
5-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-methyl-1H-pyrimidine-2,4-dione
CID 163353336

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one (CID 165435761) is 1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)N1CC2CN(c3ccc(Br)cn3)CC2C1.
What is the InChIKey of 1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one?
The InChIKey is NQJGPIPJFNTQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O/c21-18-7-8-19(22-10-18)23-11-16-13-24(14-17(16)12-23)20(25)9-6-15-4-2-1-3-5-15/h1-5,7-8,10,16-17H,6,9,11-14H2.
What are the key properties of 1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one?
1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one has a molecular weight of 400.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 165435761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).