1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C19H22BrN3O — CID 154829950

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCOc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1Br
InChIInChI=1S/C19H22BrN3O/c1-24-18-6-5-14(10-16(18)20)11-22-9-7-15-12-23(13-17(15)22)19-4-2-3-8-21-19/h2-6,8,10,15,17H,7,9,11-13H2,1H3
InChIKeyDUDVXIMDVPOHLC-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.56
Rot. Bonds4

About 1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 154829950) has the molecular formula C19H22BrN3O and a molecular weight of 388.31 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID154829950
Molecular FormulaC19H22BrN3O
Molecular Weight388.31 g/mol
Exact Mass387.09
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCOc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1Br
InChIInChI=1S/C19H22BrN3O/c1-24-18-6-5-14(10-16(18)20)11-22-9-7-15-12-23(13-17(15)22)19-4-2-3-8-21-19/h2-6,8,10,15,17H,7,9,11-13H2,1H3
InChIKeyDUDVXIMDVPOHLC-UHFFFAOYSA-N
XLogP3.56
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 154829950) is 1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is COc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is DUDVXIMDVPOHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O/c1-24-18-6-5-14(10-16(18)20)11-22-9-7-15-12-23(13-17(15)22)19-4-2-3-8-21-19/h2-6,8,10,15,17H,7,9,11-13H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 388.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-5-pyridin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 154829950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).