2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C35H36N4O6 — CID 171841775

IUPAC2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc(OCc4ccc(C#N)c5c4OCC5)c3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C35H36N4O6/c1-42-31-17-26(35(40)41)16-30-33(31)37-32(39(30)19-28-9-13-43-28)20-38-11-7-22(8-12-38)23-3-2-4-27(15-23)45-21-25-6-5-24(18-36)29-10-14-44-34(25)29/h2-6,15-17,22,28H,7-14,19-21H2,1H3,(H,40,41)/t28-/m0/s1
InChIKeyWMPDFFWCXGTADU-NDEPHWFRSA-N
MW608.70 g/mol
LogP5.30
Rot. Bonds10

About 2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171841775) has the molecular formula C35H36N4O6 and a molecular weight of 608.70 g/mol. Its IUPAC name is 2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID171841775
Molecular FormulaC35H36N4O6
Molecular Weight608.70 g/mol
Exact Mass608.26
IUPAC Name2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc(OCc4ccc(C#N)c5c4OCC5)c3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C35H36N4O6/c1-42-31-17-26(35(40)41)16-30-33(31)37-32(39(30)19-28-9-13-43-28)20-38-11-7-22(8-12-38)23-3-2-4-27(15-23)45-21-25-6-5-24(18-36)29-10-14-44-34(25)29/h2-6,15-17,22,28H,7-14,19-21H2,1H3,(H,40,41)/t28-/m0/s1
InChIKeyWMPDFFWCXGTADU-NDEPHWFRSA-N
XLogP5.30
TPSA119.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171841775) is 2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc(OCc4ccc(C#N)c5c4OCC5)c3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of 2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is WMPDFFWCXGTADU-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H36N4O6/c1-42-31-17-26(35(40)41)16-30-33(31)37-32(39(30)19-28-9-13-43-28)20-38-11-7-22(8-12-38)23-3-2-4-27(15-23)45-21-25-6-5-24(18-36)29-10-14-44-34(25)29/h2-6,15-17,22,28H,7-14,19-21H2,1H3,(H,40,41)/t28-/m0/s1.
What are the key properties of 2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 608.70 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[(4-cyano-2,3-dihydro-1-benzofuran-7-yl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171841775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).