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

C21H26N2O — CID 113242470

IUPAC4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O/c1-16-21-12-22-11-19(21)14-23(16)13-17-7-9-20(10-8-17)24-15-18-5-3-2-4-6-18/h2-10,16,19,21-22H,11-15H2,1H3
InChIKeyLHABLFGZLXIHSZ-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.31
Rot. Bonds5

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

4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 113242470) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID113242470
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC1C2CNCC2CN1Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O/c1-16-21-12-22-11-19(21)14-23(16)13-17-7-9-20(10-8-17)24-15-18-5-3-2-4-6-18/h2-10,16,19,21-22H,11-15H2,1H3
InChIKeyLHABLFGZLXIHSZ-UHFFFAOYSA-N
XLogP3.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-5-[(4-propoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212254
5-[(4-bromophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213416
5-[[3-(methoxymethyl)phenyl]methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213217
4-methyl-5-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213227
4-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210690
4-methyl-5-(pyrimidin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66208651
5-[(2-fluorophenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210692
4-methyl-5-(naphthalen-1-ylmethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211652
N-benzyl-2-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)acetamide
CID 66207477
2-[(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-phenyl-1,3-oxazole
CID 66210190
5-[(2,5-dimethoxyphenyl)methyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66210698
6-benzyl-3,6-diazabicyclo[3.2.0]heptane
CID 83669976

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 113242470) is 4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC1C2CNCC2CN1Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is LHABLFGZLXIHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-16-21-12-22-11-19(21)14-23(16)13-17-7-9-20(10-8-17)24-15-18-5-3-2-4-6-18/h2-10,16,19,21-22H,11-15H2,1H3.
What are the key properties of 4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-methyl-5-[(4-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 322.45 g/mol, XLogP of 3.31, 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-phenylmethoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 113242470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).