6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol

C20H24N6O3 — CID 24800321

IUPAC6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol
SMILESCc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc32)n1
InChIInChI=1S/C20H24N6O3/c1-13-3-6-19(27)17(21-13)12-25-18-11-15(26(28)29)4-5-16(18)23-20(25)22-14-7-9-24(2)10-8-14/h3-6,11,14,27H,7-10,12H2,1-2H3,(H,22,23)
InChIKeyJJKNZAGFZHAJJG-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.91
Rot. Bonds5

About 6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol

6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol (PubChem CID 24800321) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol.

Molecular Properties

Compound Name6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol
PubChem CID24800321
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol
SMILESCc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc32)n1
InChIInChI=1S/C20H24N6O3/c1-13-3-6-19(27)17(21-13)12-25-18-11-15(26(28)29)4-5-16(18)23-20(25)22-14-7-9-24(2)10-8-14/h3-6,11,14,27H,7-10,12H2,1-2H3,(H,22,23)
InChIKeyJJKNZAGFZHAJJG-UHFFFAOYSA-N
XLogP2.91
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[[N-(2-hydroxyethyl)-3,5-dimethylanilino]methyl]-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
CID 11168530
2-[[6-(3-aminopropyl)-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol;methane
CID 159423862
ethyl 2-[4-[[6-(2-aminoethyl)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate
CID 70336287
2-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethylurea
CID 156649814
2-[4-[[6-[(3,5-dimethylanilino)methyl]-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]ethanesulfonic acid
CID 142756887
3-[4-[[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-4-methylbenzimidazol-2-yl]amino]piperidin-1-yl]propanoic acid
CID 5279716
6-methyl-2-[[(1-methylpiperidin-4-yl)amino]methyl]pyridin-3-ol
CID 79025943
[3-ethyl-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-5-yl]methanol
CID 143063195
2-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-3-hydroxy-6-nitroquinazolin-4-one
CID 10230151
6-(chloromethyl)-1-ethyl-N-(1-methylpiperidin-4-yl)benzimidazol-2-amine
CID 143063201
6-methyl-2-[[4-methyl-2-[[1-(4-methyl-1,3-dioxetan-2-yl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]pyridin-3-ol
CID 70334343
6-methyl-2-[[2-[[2-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6-(2-phenylethyl)benzimidazol-1-yl]methyl]pyridin-3-ol
CID 69219197

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol?
The IUPAC name of 6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol (CID 24800321) is 6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol.
What is the SMILES notation for 6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol?
The canonical SMILES for 6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol is Cc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc32)n1.
What is the InChIKey of 6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol?
The InChIKey is JJKNZAGFZHAJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-13-3-6-19(27)17(21-13)12-25-18-11-15(26(28)29)4-5-16(18)23-20(25)22-14-7-9-24(2)10-8-14/h3-6,11,14,27H,7-10,12H2,1-2H3,(H,22,23).
What are the key properties of 6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol?
6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol has a molecular weight of 396.45 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-6-nitrobenzimidazol-1-yl]methyl]pyridin-3-ol is sourced from PubChem (CID 24800321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).