2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane

C75H97B2Br4N13O21 — CID 161157558

IUPAC2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane
SMILESBrB(Br)Br.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1nccnc1C(=O)OC.COC(=O)c1nccnc1Br.COCCc1nccnc1C(=O)N1CCC[C@H]1CO.COCCc1nccnc1C(=O)N1CCC[C@H]1COc1cccc(O)c1C=O.COCCc1nccnc1C(=O)O.O=Cc1c(O)cccc1O.OC[C@@H]1CCCN1
InChIInChI=1S/C20H23N3O5.C13H19N3O3.C8H15BO2.C8H10N2O3.C8H8N2O2.C7H6O3.C6H5BrN2O2.C5H11NO.BBr3/c1-27-11-7-16-19(22-9-8-21-16)20(26)23-10-3-4-14(23)13-28-18-6-2-5-17(25)15(18)12-24;1-19-8-4-11-12(15-6-5-14-11)13(18)16-7-2-3-10(16)9-17;1-6-9-10-7(2,3)8(4,5)11-9;1-13-5-2-6-7(8(11)12)10-4-3-9-6;1-3-6-7(8(11)12-2)10-5-4-9-6;8-4-5-6(9)2-1-3-7(5)10;1-11-6(10)4-5(7)9-3-2-8-4;7-4-5-2-1-3-6-5;2-1(3)4/h2,5-6,8-9,12,14,25H,3-4,7,10-11,13H2,1H3;5-6,10,17H,2-4,7-9H2,1H3;6H,1H2,2-5H3;3-4H,2,5H2,1H3,(H,11,12);3-5H,1H2,2H3;1-4,9-10H;2-3H,1H3;5-7H,1-4H2;/t14-;10-;;;;;;5-;/m00.....0./s1
InChIKeyUPMNPOBWJYSCBI-YSNZNSPWSA-N
MW1857.91 g/mol
LogP9.03
Rot. Bonds23

About 2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane

2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane (PubChem CID 161157558) has the molecular formula C75H97B2Br4N13O21 and a molecular weight of 1857.91 g/mol. Its IUPAC name is 2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane.

Molecular Properties

Compound Name2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane
PubChem CID161157558
Molecular FormulaC75H97B2Br4N13O21
Molecular Weight1857.91 g/mol
Exact Mass1853.38
IUPAC Name2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane
SMILESBrB(Br)Br.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1nccnc1C(=O)OC.COC(=O)c1nccnc1Br.COCCc1nccnc1C(=O)N1CCC[C@H]1CO.COCCc1nccnc1C(=O)N1CCC[C@H]1COc1cccc(O)c1C=O.COCCc1nccnc1C(=O)O.O=Cc1c(O)cccc1O.OC[C@@H]1CCCN1
InChIInChI=1S/C20H23N3O5.C13H19N3O3.C8H15BO2.C8H10N2O3.C8H8N2O2.C7H6O3.C6H5BrN2O2.C5H11NO.BBr3/c1-27-11-7-16-19(22-9-8-21-16)20(26)23-10-3-4-14(23)13-28-18-6-2-5-17(25)15(18)12-24;1-19-8-4-11-12(15-6-5-14-11)13(18)16-7-2-3-10(16)9-17;1-6-9-10-7(2,3)8(4,5)11-9;1-13-5-2-6-7(8(11)12)10-4-3-9-6;1-3-6-7(8(11)12-2)10-5-4-9-6;8-4-5-6(9)2-1-3-7(5)10;1-11-6(10)4-5(7)9-3-2-8-4;7-4-5-2-1-3-6-5;2-1(3)4/h2,5-6,8-9,12,14,25H,3-4,7,10-11,13H2,1H3;5-6,10,17H,2-4,7-9H2,1H3;6H,1H2,2-5H3;3-4H,2,5H2,1H3,(H,11,12);3-5H,1H2,2H3;1-4,9-10H;2-3H,1H3;5-7H,1-4H2;/t14-;10-;;;;;;5-;/m00.....0./s1
InChIKeyUPMNPOBWJYSCBI-YSNZNSPWSA-N
XLogP9.03
TPSA462.12 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds23
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001857.91
LogP ≤ 59.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane?
The IUPAC name of 2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane (CID 161157558) is 2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane.
What is the SMILES notation for 2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane?
The canonical SMILES for 2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane is BrB(Br)Br.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1nccnc1C(=O)OC.COC(=O)c1nccnc1Br.COCCc1nccnc1C(=O)N1CCC[C@H]1CO.COCCc1nccnc1C(=O)N1CCC[C@H]1COc1cccc(O)c1C=O.COCCc1nccnc1C(=O)O.O=Cc1c(O)cccc1O.OC[C@@H]1CCCN1.
What is the InChIKey of 2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane?
The InChIKey is UPMNPOBWJYSCBI-YSNZNSPWSA-N. The full InChI is InChI=1S/C20H23N3O5.C13H19N3O3.C8H15BO2.C8H10N2O3.C8H8N2O2.C7H6O3.C6H5BrN2O2.C5H11NO.BBr3/c1-27-11-7-16-19(22-9-8-21-16)20(26)23-10-3-4-14(23)13-28-18-6-2-5-17(25)15(18)12-24;1-19-8-4-11-12(15-6-5-14-11)13(18)16-7-2-3-10(16)9-17;1-6-9-10-7(2,3)8(4,5)11-9;1-13-5-2-6-7(8(11)12)10-4-3-9-6;1-3-6-7(8(11)12-2)10-5-4-9-6;8-4-5-6(9)2-1-3-7(5)10;1-11-6(10)4-5(7)9-3-2-8-4;7-4-5-2-1-3-6-5;2-1(3)4/h2,5-6,8-9,12,14,25H,3-4,7,10-11,13H2,1H3;5-6,10,17H,2-4,7-9H2,1H3;6H,1H2,2-5H3;3-4H,2,5H2,1H3,(H,11,12);3-5H,1H2,2H3;1-4,9-10H;2-3H,1H3;5-7H,1-4H2;/t14-;10-;;;;;;5-;/m00.....0./s1.
What are the key properties of 2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane?
2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane has a molecular weight of 1857.91 g/mol, XLogP of 9.03, 23 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxybenzaldehyde;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-hydroxy-6-[[(2S)-1-[3-(2-methoxyethyl)pyrazine-2-carbonyl]pyrrolidin-2-yl]methoxy]benzaldehyde;[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[3-(2-methoxyethyl)pyrazin-2-yl]methanone;3-(2-methoxyethyl)pyrazine-2-carboxylic acid;methyl 3-bromopyrazine-2-carboxylate;methyl 3-ethenylpyrazine-2-carboxylate;[(2S)-pyrrolidin-2-yl]methanol;tribromoborane is sourced from PubChem (CID 161157558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).