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

C23H30Cl3N5O — CID 154917382

About 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

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 (PubChem CID 154917382) has the molecular formula C23H30Cl3N5O and a molecular weight of 498.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 154917382
• Molecular Formula: C23H30Cl3N5O
• Molecular Weight: 498.89 g/mol
• Exact Mass: 497.15
• IUPAC Name: 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
• SMILES: Cc1cc(-c2nn(C)c(Cl)c2CN2CC3CNCC3(CCc3ccccc3)C2)no1.Cl.Cl
• InChI: InChI=1S/C23H28ClN5O.2ClH/c1-16-10-20(27-30-16)21-19(22(24)28(2)26-21)13-29-12-18-11-25-14-23(18,15-29)9-8-17-6-4-3-5-7-17;;/h3-7,10,18,25H,8-9,11-15H2,1-2H3;2*1H
• InChIKey: RBUILTLRQRPILC-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 59.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.89
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(-c2nn(C)c(Cl)c2CN2CC3CNCC3(CCc3ccccc3)C2)no1.Cl.Cl.

What is the InChIKey of 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?

The InChIKey is RBUILTLRQRPILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O.2ClH/c1-16-10-20(27-30-16)21-19(22(24)28(2)26-21)13-29-12-18-11-25-14-23(18,15-29)9-8-17-6-4-3-5-7-17;;/h3-7,10,18,25H,8-9,11-15H2,1-2H3;2*1H.

What are the key properties of 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?

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 has a molecular weight of 498.89 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 154917382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).