[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone

C23H25N3O5 — CID 167849497

About [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone

[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone (PubChem CID 167849497) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone
• PubChem CID: 167849497
• Molecular Formula: C23H25N3O5
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.18
• IUPAC Name: [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone
• SMILES: Cc1ccc(OC2CCN(C(=O)C3CCCN3C(=O)c3ccc4c(c3)OCO4)C2)nc1
• InChI: InChI=1S/C23H25N3O5/c1-15-4-7-21(24-12-15)31-17-8-10-25(13-17)23(28)18-3-2-9-26(18)22(27)16-5-6-19-20(11-16)30-14-29-19/h4-7,11-12,17-18H,2-3,8-10,13-14H2,1H3
• InChIKey: XPSKGJFAZLUMGR-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 81.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone?

The IUPAC name of [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone (CID 167849497) is [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone?

The canonical SMILES for [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone is Cc1ccc(OC2CCN(C(=O)C3CCCN3C(=O)c3ccc4c(c3)OCO4)C2)nc1.

What is the InChIKey of [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone?

The InChIKey is XPSKGJFAZLUMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15-4-7-21(24-12-15)31-17-8-10-25(13-17)23(28)18-3-2-9-26(18)22(27)16-5-6-19-20(11-16)30-14-29-19/h4-7,11-12,17-18H,2-3,8-10,13-14H2,1H3.

What are the key properties of [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone?

[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone has a molecular weight of 423.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-[3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 167849497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).