3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C25H30N4 — CID 137336463

IUPAC3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1ccc(CCC23CNCC2CN(Cc2cccc(Cn4cccn4)c2)C3)cc1
InChIInChI=1S/C25H30N4/c1-2-6-21(7-3-1)10-11-25-19-26-15-24(25)18-28(20-25)16-22-8-4-9-23(14-22)17-29-13-5-12-27-29/h1-9,12-14,24,26H,10-11,15-20H2
InChIKeyDGVNGTPARVXBAV-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.59
Rot. Bonds7

About 3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 137336463) has the molecular formula C25H30N4 and a molecular weight of 386.54 g/mol. Its IUPAC name is 3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID137336463
Molecular FormulaC25H30N4
Molecular Weight386.54 g/mol
Exact Mass386.25
IUPAC Name3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESc1ccc(CCC23CNCC2CN(Cc2cccc(Cn4cccn4)c2)C3)cc1
InChIInChI=1S/C25H30N4/c1-2-6-21(7-3-1)10-11-25-19-26-15-24(25)18-28(20-25)16-22-8-4-9-23(14-22)17-29-13-5-12-27-29/h1-9,12-14,24,26H,10-11,15-20H2
InChIKeyDGVNGTPARVXBAV-UHFFFAOYSA-N
XLogP3.59
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2,5-difluorophenyl)methyl]-3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 154917539
3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 154917407
2-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
CID 137345651
[5-(4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenylmethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol;dihydrochloride
CID 154917459
3-[4-[[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-5-chloro-1-methylpyrazol-3-yl]-5-methyl-1,2-oxazole;dihydrochloride
CID 154917382
4-[[6-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-pyridinyl]methyl]morpholine
CID 137339195
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885
4-piperidin-4-yl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine
CID 146039698
1-methyl-4-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]piperazine
CID 141348331
4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56908922
2-[3a-(2-phenylethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]chromen-4-one
CID 137336697
5-[[3a-(2-phenylethyl)-2-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-thiazole
CID 137338520

Frequently Asked Questions

What is the IUPAC name of 3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 137336463) is 3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is c1ccc(CCC23CNCC2CN(Cc2cccc(Cn4cccn4)c2)C3)cc1.
What is the InChIKey of 3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is DGVNGTPARVXBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4/c1-2-6-21(7-3-1)10-11-25-19-26-15-24(25)18-28(20-25)16-22-8-4-9-23(14-22)17-29-13-5-12-27-29/h1-9,12-14,24,26H,10-11,15-20H2.
What are the key properties of 3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 386.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 137336463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).