5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride

C22H32Cl2N4OS — CID 171329781

IUPAC5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(Cc4cnc(N5CCCC5)s4)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C22H30N4OS.2ClH/c1-24-12-17-13-25(14-19-11-23-22(28-19)26-9-3-4-10-26)15-20(17)21(24)16-5-7-18(27-2)8-6-16;;/h5-8,11,17,20-21H,3-4,9-10,12-15H2,1-2H3;2*1H/t17-,20+,21+;;/m0../s1
InChIKeyFKPBHNQAWNNWIR-QHXMKMDKSA-N
MW471.50 g/mol
LogP4.33
Rot. Bonds5

About 5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride

5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride (PubChem CID 171329781) has the molecular formula C22H32Cl2N4OS and a molecular weight of 471.50 g/mol. Its IUPAC name is 5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride.

Molecular Properties

Compound Name5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride
PubChem CID171329781
Molecular FormulaC22H32Cl2N4OS
Molecular Weight471.50 g/mol
Exact Mass470.17
IUPAC Name5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(Cc4cnc(N5CCCC5)s4)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C22H30N4OS.2ClH/c1-24-12-17-13-25(14-19-11-23-22(28-19)26-9-3-4-10-26)15-20(17)21(24)16-5-7-18(27-2)8-6-16;;/h5-8,11,17,20-21H,3-4,9-10,12-15H2,1-2H3;2*1H/t17-,20+,21+;;/m0../s1
InChIKeyFKPBHNQAWNNWIR-QHXMKMDKSA-N
XLogP4.33
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride?
The IUPAC name of 5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride (CID 171329781) is 5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride.
What is the SMILES notation for 5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride?
The canonical SMILES for 5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride is COc1ccc([C@@H]2[C@@H]3CN(Cc4cnc(N5CCCC5)s4)C[C@@H]3CN2C)cc1.Cl.Cl.
What is the InChIKey of 5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride?
The InChIKey is FKPBHNQAWNNWIR-QHXMKMDKSA-N. The full InChI is InChI=1S/C22H30N4OS.2ClH/c1-24-12-17-13-25(14-19-11-23-22(28-19)26-9-3-4-10-26)15-20(17)21(24)16-5-7-18(27-2)8-6-16;;/h5-8,11,17,20-21H,3-4,9-10,12-15H2,1-2H3;2*1H/t17-,20+,21+;;/m0../s1.
What are the key properties of 5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride?
5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride has a molecular weight of 471.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride is sourced from PubChem (CID 171329781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).