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

C17H26N2O — CID 66212254

IUPAC4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCOc1ccc(CN2CC3CNCC3C2C)cc1
InChIInChI=1S/C17H26N2O/c1-3-8-20-16-6-4-14(5-7-16)11-19-12-15-9-18-10-17(15)13(19)2/h4-7,13,15,17-18H,3,8-12H2,1-2H3
InChIKeyXFRASRJOYRAYLC-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.52
Rot. Bonds5

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

4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66212254) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66212254
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCOc1ccc(CN2CC3CNCC3C2C)cc1
InChIInChI=1S/C17H26N2O/c1-3-8-20-16-6-4-14(5-7-16)11-19-12-15-9-18-10-17(15)13(19)2/h4-7,13,15,17-18H,3,8-12H2,1-2H3
InChIKeyXFRASRJOYRAYLC-UHFFFAOYSA-N
XLogP2.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66212254) is 4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCCOc1ccc(CN2CC3CNCC3C2C)cc1.
What is the InChIKey of 4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is XFRASRJOYRAYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-3-8-20-16-6-4-14(5-7-16)11-19-12-15-9-18-10-17(15)13(19)2/h4-7,13,15,17-18H,3,8-12H2,1-2H3.
What are the key properties of 4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 274.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66212254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).