5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H23BrN2O2 — CID 66209795

IUPAC5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1cc(CN2CC3CNCC3C2C)c(OC)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-10-13-7-18-6-12(13)9-19(10)8-11-4-16(21-3)14(17)5-15(11)20-2/h4-5,10,12-13,18H,6-9H2,1-3H3
InChIKeyPVOFUQHDQIOCEC-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.51
Rot. Bonds4

About 5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66209795) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66209795
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCOc1cc(CN2CC3CNCC3C2C)c(OC)cc1Br
InChIInChI=1S/C16H23BrN2O2/c1-10-13-7-18-6-12(13)9-19(10)8-11-4-16(21-3)14(17)5-15(11)20-2/h4-5,10,12-13,18H,6-9H2,1-3H3
InChIKeyPVOFUQHDQIOCEC-UHFFFAOYSA-N
XLogP2.51
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66209795) is 5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is COc1cc(CN2CC3CNCC3C2C)c(OC)cc1Br.
What is the InChIKey of 5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is PVOFUQHDQIOCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-10-13-7-18-6-12(13)9-19(10)8-11-4-16(21-3)14(17)5-15(11)20-2/h4-5,10,12-13,18H,6-9H2,1-3H3.
What are the key properties of 5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 355.28 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66209795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).