2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C28H35N5O5 — CID 162737447

IUPAC2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4cccc(OCC5CCOCC5)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C28H35N5O5/c34-28(35)21-4-5-23-24(16-21)33(17-22-8-15-37-22)26(29-23)18-31-9-11-32(12-10-31)25-2-1-3-27(30-25)38-19-20-6-13-36-14-7-20/h1-5,16,20,22H,6-15,17-19H2,(H,34,35)/t22-/m0/s1
InChIKeyQCGDAFMZNDHYFG-QFIPXVFZSA-N
MW521.62 g/mol
LogP3.05
Rot. Bonds9

About 2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737447) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID162737447
Molecular FormulaC28H35N5O5
Molecular Weight521.62 g/mol
Exact Mass521.26
IUPAC Name2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4cccc(OCC5CCOCC5)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C28H35N5O5/c34-28(35)21-4-5-23-24(16-21)33(17-22-8-15-37-22)26(29-23)18-31-9-11-32(12-10-31)25-2-1-3-27(30-25)38-19-20-6-13-36-14-7-20/h1-5,16,20,22H,6-15,17-19H2,(H,34,35)/t22-/m0/s1
InChIKeyQCGDAFMZNDHYFG-QFIPXVFZSA-N
XLogP3.05
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442644
2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737902
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 164708964
2-[[4-[6-[(5-cyanopyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737654
2-[[4-[6-[(5-carbamoylpyrimidin-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737526
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737639
2-[[4-[6-[(4-ethynyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170267182
2-[[4-[6-[(6-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442557
2-[[4-[6-[(5-fluoro-1,3-benzothiazol-2-yl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442638
methyl 2-[[4-(6-bromo-2-pyridinyl)piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737734
2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175442620
2-[[4-[6-[(5-acetylthiophen-2-yl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 165141300

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 162737447) is 2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCC5CCOCC5)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is QCGDAFMZNDHYFG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35N5O5/c34-28(35)21-4-5-23-24(16-21)33(17-22-8-15-37-22)26(29-23)18-31-9-11-32(12-10-31)25-2-1-3-27(30-25)38-19-20-6-13-36-14-7-20/h1-5,16,20,22H,6-15,17-19H2,(H,34,35)/t22-/m0/s1.
What are the key properties of 2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 521.62 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(oxan-4-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).