3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde

C21H25N5O2 — CID 24799979

IUPAC3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde
SMILESCc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc(C=O)cc32)n1
InChIInChI=1S/C21H25N5O2/c1-14-3-6-20(28)18(22-14)12-26-19-11-15(13-27)4-5-17(19)24-21(26)23-16-7-9-25(2)10-8-16/h3-6,11,13,16,28H,7-10,12H2,1-2H3,(H,23,24)
InChIKeyUEEJCMXGYWBYLC-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.81
Rot. Bonds5

About 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde

3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde (PubChem CID 24799979) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde
PubChem CID24799979
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde
SMILESCc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc(C=O)cc32)n1
InChIInChI=1S/C21H25N5O2/c1-14-3-6-20(28)18(22-14)12-26-19-11-15(13-27)4-5-17(19)24-21(26)23-16-7-9-25(2)10-8-16/h3-6,11,13,16,28H,7-10,12H2,1-2H3,(H,23,24)
InChIKeyUEEJCMXGYWBYLC-UHFFFAOYSA-N
XLogP2.81
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde?
The IUPAC name of 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde (CID 24799979) is 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde.
What is the SMILES notation for 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde?
The canonical SMILES for 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde is Cc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc(C=O)cc32)n1.
What is the InChIKey of 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde?
The InChIKey is UEEJCMXGYWBYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14-3-6-20(28)18(22-14)12-26-19-11-15(13-27)4-5-17(19)24-21(26)23-16-7-9-25(2)10-8-16/h3-6,11,13,16,28H,7-10,12H2,1-2H3,(H,23,24).
What are the key properties of 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde?
3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde has a molecular weight of 379.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 24799979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).