ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate

C29H33N5O3 — CID 24799639

IUPACethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)n(Cc3nc(C)ccc3O)c2c1
InChIInChI=1S/C29H33N5O3/c1-3-37-28(36)22-10-11-24-26(17-22)34(19-25-27(35)12-9-20(2)30-25)29(32-24)31-23-13-15-33(16-14-23)18-21-7-5-4-6-8-21/h4-12,17,23,35H,3,13-16,18-19H2,1-2H3,(H,31,32)
InChIKeyVFZYTLHXLJMHMU-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.75
Rot. Bonds8

About ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate

ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate (PubChem CID 24799639) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate
PubChem CID24799639
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Nameethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)n(Cc3nc(C)ccc3O)c2c1
InChIInChI=1S/C29H33N5O3/c1-3-37-28(36)22-10-11-24-26(17-22)34(19-25-27(35)12-9-20(2)30-25)29(32-24)31-23-13-15-33(16-14-23)18-21-7-5-4-6-8-21/h4-12,17,23,35H,3,13-16,18-19H2,1-2H3,(H,31,32)
InChIKeyVFZYTLHXLJMHMU-UHFFFAOYSA-N
XLogP4.75
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate (CID 24799639) is ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(NC3CCN(Cc4ccccc4)CC3)n(Cc3nc(C)ccc3O)c2c1.
What is the InChIKey of ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
The InChIKey is VFZYTLHXLJMHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-3-37-28(36)22-10-11-24-26(17-22)34(19-25-27(35)12-9-20(2)30-25)29(32-24)31-23-13-15-33(16-14-23)18-21-7-5-4-6-8-21/h4-12,17,23,35H,3,13-16,18-19H2,1-2H3,(H,31,32).
What are the key properties of ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate?
ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-benzylpiperidin-4-yl)amino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 24799639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).