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

C32H33ClN4O5 — CID 166935318

IUPACmethyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cn4)CO5)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H33ClN4O5/c1-39-32(38)21-5-7-25-27(15-21)37(17-23-11-14-40-23)30(35-25)18-36-12-9-20(10-13-36)24-3-2-4-28-31(24)42-29(19-41-28)26-8-6-22(33)16-34-26/h2-8,15-16,20,23,29H,9-14,17-19H2,1H3/t23-,29+/m0/s1
InChIKeyPHWZQYOZPNARSX-MUAVYFROSA-N
MW589.09 g/mol
LogP5.55
Rot. Bonds7

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

methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 166935318) has the molecular formula C32H33ClN4O5 and a molecular weight of 589.09 g/mol. Its IUPAC name is methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID166935318
Molecular FormulaC32H33ClN4O5
Molecular Weight589.09 g/mol
Exact Mass588.21
IUPAC Namemethyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cn4)CO5)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C32H33ClN4O5/c1-39-32(38)21-5-7-25-27(15-21)37(17-23-11-14-40-23)30(35-25)18-36-12-9-20(10-13-36)24-3-2-4-28-31(24)42-29(19-41-28)26-8-6-22(33)16-34-26/h2-8,15-16,20,23,29H,9-14,17-19H2,1H3/t23-,29+/m0/s1
InChIKeyPHWZQYOZPNARSX-MUAVYFROSA-N
XLogP5.55
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.09
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]benzimidazole-5-carboxylic acid
CID 163436696
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
2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane
CID 178060377
methyl 2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 170003291
1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethenol
CID 170279514
methyl 2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175556913
methyl 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 171616408
methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 166935297
amino 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155725109
2-[[4-[3-(4-cyano-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 163637804
methyl 2-[[4-(6-methoxy-2-pyridinyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167016319
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-3-oxo-1-benzofuran-7-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175517449

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 166935318) is methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc5c4O[C@@H](c4ccc(Cl)cn4)CO5)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is PHWZQYOZPNARSX-MUAVYFROSA-N. The full InChI is InChI=1S/C32H33ClN4O5/c1-39-32(38)21-5-7-25-27(15-21)37(17-23-11-14-40-23)30(35-25)18-36-12-9-20(10-13-36)24-3-2-4-28-31(24)42-29(19-41-28)26-8-6-22(33)16-34-26/h2-8,15-16,20,23,29H,9-14,17-19H2,1H3/t23-,29+/m0/s1.
What are the key properties of methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 589.09 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(3S)-3-(5-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 166935318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).