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

C23H30N6O2 — CID 24800846

IUPAC3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde
SMILESCc1ccc(O)c(Cn2c(NCCCN3CCN(C)CC3)nc3ccc(C=O)cc32)n1
InChIInChI=1S/C23H30N6O2/c1-17-4-7-22(31)20(25-17)15-29-21-14-18(16-30)5-6-19(21)26-23(29)24-8-3-9-28-12-10-27(2)11-13-28/h4-7,14,16,31H,3,8-13,15H2,1-2H3,(H,24,26)
InChIKeySJFZIIZUDDDHNI-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.36
Rot. Bonds8

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

3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde (PubChem CID 24800846) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde
PubChem CID24800846
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde
SMILESCc1ccc(O)c(Cn2c(NCCCN3CCN(C)CC3)nc3ccc(C=O)cc32)n1
InChIInChI=1S/C23H30N6O2/c1-17-4-7-22(31)20(25-17)15-29-21-14-18(16-30)5-6-19(21)26-23(29)24-8-3-9-28-12-10-27(2)11-13-28/h4-7,14,16,31H,3,8-13,15H2,1-2H3,(H,24,26)
InChIKeySJFZIIZUDDDHNI-UHFFFAOYSA-N
XLogP2.36
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde?
The IUPAC name of 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde (CID 24800846) is 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde.
What is the SMILES notation for 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde?
The canonical SMILES for 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde is Cc1ccc(O)c(Cn2c(NCCCN3CCN(C)CC3)nc3ccc(C=O)cc32)n1.
What is the InChIKey of 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde?
The InChIKey is SJFZIIZUDDDHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-17-4-7-22(31)20(25-17)15-29-21-14-18(16-30)5-6-19(21)26-23(29)24-8-3-9-28-12-10-27(2)11-13-28/h4-7,14,16,31H,3,8-13,15H2,1-2H3,(H,24,26).
What are the key properties of 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde?
3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde has a molecular weight of 422.53 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 24800846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).