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

C24H30Cl2N4 — CID 154917407

IUPAC3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCl.Cl.c1ccc(CCC23CNCC2CN(Cc2cn[nH]c2-c2ccccc2)C3)cc1
InChIInChI=1S/C24H28N4.2ClH/c1-3-7-19(8-4-1)11-12-24-17-25-14-22(24)16-28(18-24)15-21-13-26-27-23(21)20-9-5-2-6-10-20;;/h1-10,13,22,25H,11-12,14-18H2,(H,26,27);2*1H
InChIKeyFJICCJWIYYKEMX-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.57
Rot. Bonds6

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

3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 154917407) has the molecular formula C24H30Cl2N4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
PubChem CID154917407
Molecular FormulaC24H30Cl2N4
Molecular Weight445.44 g/mol
Exact Mass444.18
IUPAC Name3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCl.Cl.c1ccc(CCC23CNCC2CN(Cc2cn[nH]c2-c2ccccc2)C3)cc1
InChIInChI=1S/C24H28N4.2ClH/c1-3-7-19(8-4-1)11-12-24-17-25-14-22(24)16-28(18-24)15-21-13-26-27-23(21)20-9-5-2-6-10-20;;/h1-10,13,22,25H,11-12,14-18H2,(H,26,27);2*1H
InChIKeyFJICCJWIYYKEMX-UHFFFAOYSA-N
XLogP4.57
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3a-(2-phenylethyl)-5-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 137336463
[4-(3-phenylpropyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 42513645
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
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
2-[(5-phenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120907721
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
1-methyl-3-(2-phenylethyl)-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136085
(3S,4S)-4-(4-fluorophenyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-ol
CID 50984812
2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol
CID 138385174
4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-phenylphenyl)-1H-pyrazole
CID 45209601
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-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of 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) is 3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for 3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for 3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is Cl.Cl.c1ccc(CCC23CNCC2CN(Cc2cn[nH]c2-c2ccccc2)C3)cc1.
What is the InChIKey of 3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The InChIKey is FJICCJWIYYKEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4.2ClH/c1-3-7-19(8-4-1)11-12-24-17-25-14-22(24)16-28(18-24)15-21-13-26-27-23(21)20-9-5-2-6-10-20;;/h1-10,13,22,25H,11-12,14-18H2,(H,26,27);2*1H.
What are the key properties of 3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 445.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-(2-phenylethyl)-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 154917407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).