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

C31H42N6O6Si — CID 175202400

IUPACmethyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cc(C)nc(-c4cnn(C)c4OCOCC[Si](C)(C)C)c3)n(CCCCCO)c2c1
InChIInChI=1S/C31H42N6O6Si/c1-21-16-23(17-26(33-21)24-19-32-36(2)29(24)43-20-42-14-15-44(4,5)6)28(39)35-31-34-25-11-10-22(30(40)41-3)18-27(25)37(31)12-8-7-9-13-38/h10-11,16-19,38H,7-9,12-15,20H2,1-6H3,(H,34,35,39)
InChIKeyAHUNXUMHIPVGAD-UHFFFAOYSA-N
MW622.80 g/mol
LogP5.03
Rot. Bonds15

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

methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate (PubChem CID 175202400) has the molecular formula C31H42N6O6Si and a molecular weight of 622.80 g/mol. Its IUPAC name is methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate
PubChem CID175202400
Molecular FormulaC31H42N6O6Si
Molecular Weight622.80 g/mol
Exact Mass622.29
IUPAC Namemethyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)c3cc(C)nc(-c4cnn(C)c4OCOCC[Si](C)(C)C)c3)n(CCCCCO)c2c1
InChIInChI=1S/C31H42N6O6Si/c1-21-16-23(17-26(33-21)24-19-32-36(2)29(24)43-20-42-14-15-44(4,5)6)28(39)35-31-34-25-11-10-22(30(40)41-3)18-27(25)37(31)12-8-7-9-13-38/h10-11,16-19,38H,7-9,12-15,20H2,1-6H3,(H,34,35,39)
InChIKeyAHUNXUMHIPVGAD-UHFFFAOYSA-N
XLogP5.03
TPSA142.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.80
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate with MolForge

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Related Compounds

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
methyl 2-[5-[(4R)-5-amino-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
CID 171832500
methyl 2-methyl-6-[1-methyl-5-[(4R)-4-methyl-5-(phenylmethoxycarbonylamino)pentoxy]pyrazol-4-yl]pyridine-4-carboxylate
CID 171832503
methyl 2-[5-[3-[1-(2-amino-6-bromobenzimidazol-1-yl)propan-2-yloxy]propyl]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
CID 174241410
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
CID 166042379
methyl 4-(2-chloropyrimidin-4-yl)-3-(2-trimethylsilylethoxymethoxy)benzoate
CID 162361540
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
methyl 3-[[5-(hydroxymethyl)-1-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]benzimidazol-2-yl]carbamoyl]benzoate
CID 166454170
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
methyl 3-[5-[5-(2-amino-6-bromobenzimidazol-1-yl)-4-methylpentoxy]-1-methylpyrazol-4-yl]-4-fluorobenzoate
CID 175252826
3-cyano-N-[1-(3-methoxypropyl)-6-(piperidine-4-carbonyl)benzimidazol-2-yl]benzamide
CID 67045265

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate?
The IUPAC name of 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) is methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(NC(=O)c3cc(C)nc(-c4cnn(C)c4OCOCC[Si](C)(C)C)c3)n(CCCCCO)c2c1.
What is the InChIKey of methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate?
The InChIKey is AHUNXUMHIPVGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O6Si/c1-21-16-23(17-26(33-21)24-19-32-36(2)29(24)43-20-42-14-15-44(4,5)6)28(39)35-31-34-25-11-10-22(30(40)41-3)18-27(25)37(31)12-8-7-9-13-38/h10-11,16-19,38H,7-9,12-15,20H2,1-6H3,(H,34,35,39).
What are the key properties of methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate?
methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate has a molecular weight of 622.80 g/mol, XLogP of 5.03, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-hydroxypentyl)-2-[[2-methyl-6-[1-methyl-5-(2-trimethylsilylethoxymethoxy)pyrazol-4-yl]pyridine-4-carbonyl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 175202400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).