2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone

C26H27N3O4 — CID 124988539

About 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone (PubChem CID 124988539) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone
• PubChem CID: 124988539
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone
• SMILES: COc1ccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)c4ccc5c(c4)OCCO5)C3)c2)cc1
• InChI: InChI=1S/C26H27N3O4/c1-17-13-21(28-20-4-6-22(31-2)7-5-20)15-23(27-17)19-9-10-29(16-19)26(30)18-3-8-24-25(14-18)33-12-11-32-24/h3-8,13-15,19H,9-12,16H2,1-2H3,(H,27,28)/t19-/m1/s1
• InChIKey: ONKSWMLCEYMOMX-LJQANCHMSA-N
• XLogP: 4.54
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone?

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone (CID 124988539) is 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone is COc1ccc(Nc2cc(C)nc([C@@H]3CCN(C(=O)c4ccc5c(c4)OCCO5)C3)c2)cc1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone?

The InChIKey is ONKSWMLCEYMOMX-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17-13-21(28-20-4-6-22(31-2)7-5-20)15-23(27-17)19-9-10-29(16-19)26(30)18-3-8-24-25(14-18)33-12-11-32-24/h3-8,13-15,19H,9-12,16H2,1-2H3,(H,27,28)/t19-/m1/s1.

What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone?

2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone has a molecular weight of 445.52 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[(3R)-3-[4-(4-methoxyanilino)-6-methyl-2-pyridinyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124988539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).