2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide

C25H23N3O3 — CID 158888196

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 158888196) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
• PubChem CID: 158888196
• Molecular Formula: C25H23N3O3
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.17
• IUPAC Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide
• SMILES: C[C@@H](NC(=O)Cc1cc2c(cn1)C(c1ccc3c(c1)OCCO3)=NC2)c1ccccc1
• InChI: InChI=1S/C25H23N3O3/c1-16(17-5-3-2-4-6-17)28-24(29)13-20-11-19-14-27-25(21(19)15-26-20)18-7-8-22-23(12-18)31-10-9-30-22/h2-8,11-12,15-16H,9-10,13-14H2,1H3,(H,28,29)/t16-/m1/s1
• InChIKey: JDWUVFNNRHNPID-MRXNPFEDSA-N
• XLogP: 3.62
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 158888196) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide.

What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)Cc1cc2c(cn1)C(c1ccc3c(c1)OCCO3)=NC2)c1ccccc1.

What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

The InChIKey is JDWUVFNNRHNPID-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-16(17-5-3-2-4-6-17)28-24(29)13-20-11-19-14-27-25(21(19)15-26-20)18-7-8-22-23(12-18)31-10-9-30-22/h2-8,11-12,15-16H,9-10,13-14H2,1H3,(H,28,29)/t16-/m1/s1.

What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide?

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 413.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 158888196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).