1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone

C25H23NO4 — CID 58347190

About 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone (PubChem CID 58347190) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone
• PubChem CID: 58347190
• Molecular Formula: C25H23NO4
• Molecular Weight: 401.46 g/mol
• Exact Mass: 401.16
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone
• SMILES: Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccc(CO)cc1
• InChI: InChI=1S/C25H23NO4/c1-16-10-20(26-13-21(16)18-4-2-17(14-27)3-5-18)12-24(28)25(8-9-25)19-6-7-22-23(11-19)30-15-29-22/h2-7,10-11,13,27H,8-9,12,14-15H2,1H3
• InChIKey: DTDIVLYBGYSAEV-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone (CID 58347190) is 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone is Cc1cc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)ncc1-c1ccc(CO)cc1.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone?

The InChIKey is DTDIVLYBGYSAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-16-10-20(26-13-21(16)18-4-2-17(14-27)3-5-18)12-24(28)25(8-9-25)19-6-7-22-23(11-19)30-15-29-22/h2-7,10-11,13,27H,8-9,12,14-15H2,1H3.

What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone?

1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone has a molecular weight of 401.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-[5-[4-(hydroxymethyl)phenyl]-4-methyl-2-pyridinyl]ethanone is sourced from PubChem (CID 58347190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).