[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid

C27H29BClN3O4 — CID 142387776

About [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid

[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid (PubChem CID 142387776) has the molecular formula C27H29BClN3O4 and a molecular weight of 505.81 g/mol. Its IUPAC name is [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid
• PubChem CID: 142387776
• Molecular Formula: C27H29BClN3O4
• Molecular Weight: 505.81 g/mol
• Exact Mass: 505.19
• IUPAC Name: [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid
• SMILES: Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1B(O)O
• InChI: InChI=1S/C27H29BClN3O4/c1-19-22(6-5-7-24(19)28(33)34)18-36-27-12-26(35-17-21-10-20(13-30)14-31-15-21)23(11-25(27)29)16-32-8-3-2-4-9-32/h5-7,10-12,14-15,33-34H,2-4,8-9,16-18H2,1H3
• InChIKey: IZXLJSBDZDGQCU-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 98.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.81
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid?

The IUPAC name of [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid (CID 142387776) is [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid.

What is the SMILES notation for [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid?

The canonical SMILES for [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCCC3)cc2Cl)cccc1B(O)O.

What is the InChIKey of [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid?

The InChIKey is IZXLJSBDZDGQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BClN3O4/c1-19-22(6-5-7-24(19)28(33)34)18-36-27-12-26(35-17-21-10-20(13-30)14-31-15-21)23(11-25(27)29)16-32-8-3-2-4-9-32/h5-7,10-12,14-15,33-34H,2-4,8-9,16-18H2,1H3.

What are the key properties of [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid?

[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid has a molecular weight of 505.81 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]boronic acid is sourced from PubChem (CID 142387776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).