methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate

C25H28N6O5 — CID 167098133

IUPACmethyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cc(C)nc(-c4c[nH]n(C)c4=O)c3)n(CCCCCO)c2c1
InChIInChI=1S/C25H28N6O5/c1-15-11-17(12-20(27-15)18-14-26-30(2)23(18)34)22(33)29-25-28-19-8-7-16(24(35)36-3)13-21(19)31(25)9-5-4-6-10-32/h7-8,11-14,26,32H,4-6,9-10H2,1-3H3,(H,28,29,33)
InChIKeyMENUOTUFOGGAAB-UHFFFAOYSA-N
MW492.54 g/mol
LogP2.64
Rot. Bonds9

About methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate

methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate (PubChem CID 167098133) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate
PubChem CID167098133
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Namemethyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cc(C)nc(-c4c[nH]n(C)c4=O)c3)n(CCCCCO)c2c1
InChIInChI=1S/C25H28N6O5/c1-15-11-17(12-20(27-15)18-14-26-30(2)23(18)34)22(33)29-25-28-19-8-7-16(24(35)36-3)13-21(19)31(25)9-5-4-6-10-32/h7-8,11-14,26,32H,4-6,9-10H2,1-3H3,(H,28,29,33)
InChIKeyMENUOTUFOGGAAB-UHFFFAOYSA-N
XLogP2.64
TPSA144.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate
CID 175202400
N-[1-[(3R,4R)-3,5-dihydroxy-4-methylpentyl]benzimidazol-2-yl]-2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carboxamide
CID 155444859
N-[6-(5-hydroxy-3-phenylmethoxypentyl)-1-methylimidazo[4,5-d]pyrazol-5-yl]-2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carboxamide
CID 155444815
methyl 2-methoxy-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carboxylate
CID 168908194
methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
CID 166454170
N-(1-octylbenzimidazol-2-yl)benzamide
CID 21449929
methyl 2-amino-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazole-5-carboxylate
CID 166454564
methyl 4-(5-aminopentyl)-2-(1-ethylindol-3-yl)-3-oxoquinoxaline-6-carboxylate
CID 57141412
3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide
CID 67045265
2-(4-methoxy-1-methyl-2,3-dihydropyridin-1-ium-5-yl)-6-methyl-N-(1-methyl-6-propan-2-ylbenzimidazol-2-yl)pyridine-4-carboxamide
CID 172617103
[3-(3-hydroxypropyl)-2-[(3-nitrosobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate
CID 89126748
N-[1-(2-hydroxy-2-methylpropyl)-6-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)piperidin-1-yl]benzimidazol-2-yl]-2-(2-methoxyphenyl)-6-methylpyridine-4-carboxamide
CID 166927111

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate (CID 167098133) is methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3cc(C)nc(-c4c[nH]n(C)c4=O)c3)n(CCCCCO)c2c1.
What is the InChIKey of methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate?
The InChIKey is MENUOTUFOGGAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-15-11-17(12-20(27-15)18-14-26-30(2)23(18)34)22(33)29-25-28-19-8-7-16(24(35)36-3)13-21(19)31(25)9-5-4-6-10-32/h7-8,11-14,26,32H,4-6,9-10H2,1-3H3,(H,28,29,33).
What are the key properties of methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate?
methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-(2-methyl-3-oxo-1H-pyrazol-4-yl)pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 167098133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).