1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol

C32H33ClN4O4 — CID 170279541

About 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol

1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol (PubChem CID 170279541) has the molecular formula C32H33ClN4O4 and a molecular weight of 573.09 g/mol. Its IUPAC name is 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol.

Molecular Properties

• Compound Name: 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol
• PubChem CID: 170279541
• Molecular Formula: C32H33ClN4O4
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.22
• IUPAC Name: 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol
• SMILES: C=C(O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@H](c4ccc(Cl)cn4)CO5)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H33ClN4O4/c1-20(38)22-5-7-26-28(15-22)37(17-24-11-14-39-24)31(35-26)18-36-12-9-21(10-13-36)25-3-2-4-29-32(25)41-30(19-40-29)27-8-6-23(33)16-34-27/h2-8,15-16,21,24,30,38H,1,9-14,17-19H2/t24-,30-/m0/s1
• InChIKey: ZAWCXRFDOVAQFT-NGQVCNFZSA-N
• XLogP: 6.29
• TPSA: 81.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol?

The IUPAC name of 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol (CID 170279541) is 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol.

What is the SMILES notation for 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol?

The canonical SMILES for 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol is C=C(O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@H](c4ccc(Cl)cn4)CO5)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol?

The InChIKey is ZAWCXRFDOVAQFT-NGQVCNFZSA-N. The full InChI is InChI=1S/C32H33ClN4O4/c1-20(38)22-5-7-26-28(15-22)37(17-24-11-14-39-24)31(35-26)18-36-12-9-21(10-13-36)25-3-2-4-29-32(25)41-30(19-40-29)27-8-6-23(33)16-34-27/h2-8,15-16,21,24,30,38H,1,9-14,17-19H2/t24-,30-/m0/s1.

What are the key properties of 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol?

1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol has a molecular weight of 573.09 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[4-[(3R)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol is sourced from PubChem (CID 170279541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).