2-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

C21H23N3O3 — CID 138621382

About 2-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

2-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 138621382) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 138621382
• Molecular Formula: C21H23N3O3
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.17
• IUPAC Name: 2-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
• SMILES: O=C1c2cnccc2CN1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1
• InChI: InChI=1S/C21H23N3O3/c25-21-18-10-22-8-7-15(18)11-24(21)16-4-3-9-23(12-16)13-17-14-26-19-5-1-2-6-20(19)27-17/h1-2,5-8,10,16-17H,3-4,9,11-14H2/t16-,17-/m0/s1
• InChIKey: ZEOIHTNQBMOHIK-IRXDYDNUSA-N
• XLogP: 2.34
• TPSA: 54.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 138621382) is 2-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.

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

The canonical SMILES for 2-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is O=C1c2cnccc2CN1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.

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

The InChIKey is ZEOIHTNQBMOHIK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-21-18-10-22-8-7-15(18)11-24(21)16-4-3-9-23(12-16)13-17-14-26-19-5-1-2-6-20(19)27-17/h1-2,5-8,10,16-17H,3-4,9,11-14H2/t16-,17-/m0/s1.

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

2-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 365.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 138621382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).