3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate

C89H98I3N9O21Si2 — CID 158279663

IUPAC3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1cc(C(=O)N(C)C)cc(-c2cnc3c(c2)c(-c2ccccc2OC)nn3COCC[Si](C)(C)C)c1.COC(=O)c1cc(I)cc(C(=O)N(C)C)c1.COC(=O)c1cc(I)cc(C(=O)O)c1.COC(=O)c1cc(I)cc(C(=O)OC)c1.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cc(C(=O)O)cc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C30H36N4O5Si.C29H34N4O5Si.C11H12INO3.C10H9IO4.C9H7IO4/c1-33(2)29(35)21-14-20(15-22(16-21)30(36)38-4)23-17-25-27(24-10-8-9-11-26(24)37-3)32-34(28(25)31-18-23)19-39-12-13-40(5,6)7;1-32(2)28(34)20-13-19(14-21(15-20)29(35)36)22-16-24-26(23-9-7-8-10-25(23)37-3)31-33(27(24)30-17-22)18-38-11-12-39(4,5)6;1-13(2)10(14)7-4-8(11(15)16-3)6-9(12)5-7;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h8-11,14-18H,12-13,19H2,1-7H3;7-10,13-17H,11-12,18H2,1-6H3,(H,35,36);4-6H,1-3H3;3-5H,1-2H3;2-4H,1H3,(H,11,12)
InChIKeyGKBDMEKHTGANEQ-UHFFFAOYSA-N
MW2066.69 g/mol
LogP16.48
Rot. Bonds26

About 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate

3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate (PubChem CID 158279663) has the molecular formula C89H98I3N9O21Si2 and a molecular weight of 2066.69 g/mol. Its IUPAC name is 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate.

Molecular Properties

Compound Name3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate
PubChem CID158279663
Molecular FormulaC89H98I3N9O21Si2
Molecular Weight2066.69 g/mol
Exact Mass2065.35
IUPAC Name3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1cc(C(=O)N(C)C)cc(-c2cnc3c(c2)c(-c2ccccc2OC)nn3COCC[Si](C)(C)C)c1.COC(=O)c1cc(I)cc(C(=O)N(C)C)c1.COC(=O)c1cc(I)cc(C(=O)O)c1.COC(=O)c1cc(I)cc(C(=O)OC)c1.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cc(C(=O)O)cc(C(=O)N(C)C)c3)cc12
InChIInChI=1S/C30H36N4O5Si.C29H34N4O5Si.C11H12INO3.C10H9IO4.C9H7IO4/c1-33(2)29(35)21-14-20(15-22(16-21)30(36)38-4)23-17-25-27(24-10-8-9-11-26(24)37-3)32-34(28(25)31-18-23)19-39-12-13-40(5,6)7;1-32(2)28(34)20-13-19(14-21(15-20)29(35)36)22-16-24-26(23-9-7-8-10-25(23)37-3)31-33(27(24)30-17-22)18-38-11-12-39(4,5)6;1-13(2)10(14)7-4-8(11(15)16-3)6-9(12)5-7;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h8-11,14-18H,12-13,19H2,1-7H3;7-10,13-17H,11-12,18H2,1-6H3,(H,35,36);4-6H,1-3H3;3-5H,1-2H3;2-4H,1H3,(H,11,12)
InChIKeyGKBDMEKHTGANEQ-UHFFFAOYSA-N
XLogP16.48
TPSA365.37 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002066.69
LogP ≤ 516.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate with MolForge

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Related Compounds

2,3-difluoro-5-[3-(2-methoxy-phenyl)-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethyl-benzamide
CID 57975728
tert-butyl N-[1-[2,3-difluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 57975735
[2,3-Difluoro-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 57975849
(4-(2-(dimethylamino)ethyl)piperazin-1-yl)(3-(3-(5-fluoro-2-methoxyphenyl)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazolo[3,4-b]pyridin-5-yl)phenyl)methanone
CID 59836165
2-amino-5-[3-(2-methoxy-phenyl)-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methyl-benzoic acid
CID 57975802
5-[3-(2-methoxy-phenyl)-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethyl-isophthalamic acid
CID 57975835
{3-[3-(2-methoxy-phenyl)-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-phenyl}-acetic acid
CID 57975859
5-[3-(2-methoxy-phenyl)-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethyl-isophthalamic acid methyl ester
CID 57975871
2-hydroxy-2-{3-[3-(2-methoxy-phenyl)-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-phenyl}-N,N-dimethyl-propionamide
CID 59824885
{3-[3-(2-methoxy-phenyl)-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-phenyl}-oxo-acetic acid
CID 59824891
2-{3-[3-(2-methoxy-phenyl)-1-(2-trimethylsilanylethoxymethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-phenyl}-N,N-dimethyl-2-oxo-acetamide
CID 59824982
(tert-butoxycarbonyl-methyl-amino)-{3-[3-(2-methoxy-phenyl)-1-(2-trimethylsilanyl-ethoxymethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]-phenyl}-acetic acid
CID 59825062

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate?
The IUPAC name of 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate (CID 158279663) is 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate.
What is the SMILES notation for 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate?
The canonical SMILES for 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate is COC(=O)c1cc(C(=O)N(C)C)cc(-c2cnc3c(c2)c(-c2ccccc2OC)nn3COCC[Si](C)(C)C)c1.COC(=O)c1cc(I)cc(C(=O)N(C)C)c1.COC(=O)c1cc(I)cc(C(=O)O)c1.COC(=O)c1cc(I)cc(C(=O)OC)c1.COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cc(C(=O)O)cc(C(=O)N(C)C)c3)cc12.
What is the InChIKey of 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate?
The InChIKey is GKBDMEKHTGANEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5Si.C29H34N4O5Si.C11H12INO3.C10H9IO4.C9H7IO4/c1-33(2)29(35)21-14-20(15-22(16-21)30(36)38-4)23-17-25-27(24-10-8-9-11-26(24)37-3)32-34(28(25)31-18-23)19-39-12-13-40(5,6)7;1-32(2)28(34)20-13-19(14-21(15-20)29(35)36)22-16-24-26(23-9-7-8-10-25(23)37-3)31-33(27(24)30-17-22)18-38-11-12-39(4,5)6;1-13(2)10(14)7-4-8(11(15)16-3)6-9(12)5-7;1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6;1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h8-11,14-18H,12-13,19H2,1-7H3;7-10,13-17H,11-12,18H2,1-6H3,(H,35,36);4-6H,1-3H3;3-5H,1-2H3;2-4H,1H3,(H,11,12).
What are the key properties of 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate?
3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate has a molecular weight of 2066.69 g/mol, XLogP of 16.48, 26 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoic acid;dimethyl 5-iodobenzene-1,3-dicarboxylate;3-iodo-5-methoxycarbonylbenzoic acid;methyl 3-(dimethylcarbamoyl)-5-iodobenzoate;methyl 3-(dimethylcarbamoyl)-5-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 158279663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).