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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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).