[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride

C23H28ClN5O2 — CID 171710382

About [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride

[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride (PubChem CID 171710382) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride
• PubChem CID: 171710382
• Molecular Formula: C23H28ClN5O2
• Molecular Weight: 441.96 g/mol
• Exact Mass: 441.19
• IUPAC Name: [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride
• SMILES: Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)c3cnn4cc(CCO)cnc34)C[C@@H]2CN1C.Cl
• InChI: InChI=1S/C23H27N5O2.ClH/c1-15-5-3-4-6-18(15)21-20-14-27(13-17(20)12-26(21)2)23(30)19-10-25-28-11-16(7-8-29)9-24-22(19)28;/h3-6,9-11,17,20-21,29H,7-8,12-14H2,1-2H3;1H/t17-,20+,21-;/m0./s1
• InChIKey: SKMQJKSBCCOSHT-NTEXLQISSA-N
• XLogP: 2.37
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.96
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride?

The IUPAC name of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride (CID 171710382) is [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride.

What is the SMILES notation for [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride?

The canonical SMILES for [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)c3cnn4cc(CCO)cnc34)C[C@@H]2CN1C.Cl.

What is the InChIKey of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride?

The InChIKey is SKMQJKSBCCOSHT-NTEXLQISSA-N. The full InChI is InChI=1S/C23H27N5O2.ClH/c1-15-5-3-4-6-18(15)21-20-14-27(13-17(20)12-26(21)2)23(30)19-10-25-28-11-16(7-8-29)9-24-22(19)28;/h3-6,9-11,17,20-21,29H,7-8,12-14H2,1-2H3;1H/t17-,20+,21-;/m0./s1.

What are the key properties of [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride?

[(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride has a molecular weight of 441.96 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,6aS)-2-methyl-3-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 171710382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).