5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one

C20H24N4O3 — CID 138621708

About 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one

5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one (PubChem CID 138621708) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one.

Molecular Properties

• Compound Name: 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one
• PubChem CID: 138621708
• Molecular Formula: C20H24N4O3
• Molecular Weight: 368.44 g/mol
• Exact Mass: 368.18
• IUPAC Name: 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one
• SMILES: Cn1ncc2c1CN([C@H]1CCCN(C[C@H]3COc4ccccc4O3)C1)C2=O
• InChI: InChI=1S/C20H24N4O3/c1-22-17-12-24(20(25)16(17)9-21-22)14-5-4-8-23(10-14)11-15-13-26-18-6-2-3-7-19(18)27-15/h2-3,6-7,9,14-15H,4-5,8,10-13H2,1H3/t14-,15-/m0/s1
• InChIKey: KOLQWTPHFKXEEY-GJZGRUSLSA-N
• XLogP: 1.68
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.44
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one?

The IUPAC name of 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one (CID 138621708) is 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one.

What is the SMILES notation for 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one?

The canonical SMILES for 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one is Cn1ncc2c1CN([C@H]1CCCN(C[C@H]3COc4ccccc4O3)C1)C2=O.

What is the InChIKey of 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one?

The InChIKey is KOLQWTPHFKXEEY-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-22-17-12-24(20(25)16(17)9-21-22)14-5-4-8-23(10-14)11-15-13-26-18-6-2-3-7-19(18)27-15/h2-3,6-7,9,14-15H,4-5,8,10-13H2,1H3/t14-,15-/m0/s1.

What are the key properties of 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one?

5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one has a molecular weight of 368.44 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methyl-6H-pyrrolo[3,4-d]pyrazol-4-one is sourced from PubChem (CID 138621708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).