1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone

C32H35ClN4O5 — CID 164974292

About 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone

1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone (PubChem CID 164974292) has the molecular formula C32H35ClN4O5 and a molecular weight of 591.11 g/mol. Its IUPAC name is 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone
• PubChem CID: 164974292
• Molecular Formula: C32H35ClN4O5
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.23
• IUPAC Name: 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone
• SMILES: CC(=O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@@](C)(c4ccc(Cl)cn4)O5)CC3)n(CC(O)CCO)c2c1
• InChI: InChI=1S/C32H35ClN4O5/c1-20(39)22-6-8-26-27(16-22)37(18-24(40)12-15-38)30(35-26)19-36-13-10-21(11-14-36)25-4-3-5-28-31(25)42-32(2,41-28)29-9-7-23(33)17-34-29/h3-9,16-17,21,24,38,40H,10-15,18-19H2,1-2H3/t24?,32-/m0/s1
• InChIKey: DOEMIVWYEXVDDY-TWAVRPEISA-N
• XLogP: 5.05
• TPSA: 109.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone?

The IUPAC name of 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone (CID 164974292) is 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone.

What is the SMILES notation for 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone?

The canonical SMILES for 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone is CC(=O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@@](C)(c4ccc(Cl)cn4)O5)CC3)n(CC(O)CCO)c2c1.

What is the InChIKey of 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone?

The InChIKey is DOEMIVWYEXVDDY-TWAVRPEISA-N. The full InChI is InChI=1S/C32H35ClN4O5/c1-20(39)22-6-8-26-27(16-22)37(18-24(40)12-15-38)30(35-26)19-36-13-10-21(11-14-36)25-4-3-5-28-31(25)42-32(2,41-28)29-9-7-23(33)17-34-29/h3-9,16-17,21,24,38,40H,10-15,18-19H2,1-2H3/t24?,32-/m0/s1.

What are the key properties of 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone?

1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone has a molecular weight of 591.11 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(2,4-dihydroxybutyl)benzimidazol-5-yl]ethanone is sourced from PubChem (CID 164974292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).