2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide)

C103H110B2Br4N10O20 — CID 158244029

IUPAC2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide)
SMILESCN(C)C(=O)c1ccc(-c2cccc(-c3cc4cc(CO)cc(CO)c4c(=O)[nH]3)n2)cc1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)C(=O)c1ccc(Br)cc1.Cc1cc(CO)cc(CO)c1C(=O)O.O=C(O)c1ccc(Br)cc1.O=c1[nH]c(-c2cccc(Br)n2)cc2cc(CO)cc(CO)c12.[C-]#[N+]c1cccc(Br)n1
InChIInChI=1S/C25H23N3O4.C16H13BrN2O3.2C15H22BNO3.C10H12O4.C9H10BrNO.C7H5BrO2.C6H3BrN2/c1-28(2)25(32)17-8-6-16(7-9-17)20-4-3-5-21(26-20)22-12-18-10-15(13-29)11-19(14-30)23(18)24(31)27-22;17-14-3-1-2-12(18-14)13-6-10-4-9(7-20)5-11(8-21)15(10)16(22)19-13;2*1-14(2)15(3,4)20-16(19-14)12-9-7-11(8-10-12)13(18)17(5)6;1-6-2-7(4-11)3-8(5-12)9(6)10(13)14;1-11(2)9(12)7-3-5-8(10)6-4-7;8-6-3-1-5(2-4-6)7(9)10;1-8-6-4-2-3-5(7)9-6/h3-12,29-30H,13-14H2,1-2H3,(H,27,31);1-6,20-21H,7-8H2,(H,19,22);2*7-10H,1-6H3;2-3,11-12H,4-5H2,1H3,(H,13,14);3-6H,1-2H3;1-4H,(H,9,10);2-4H
InChIKeyGFXBXJNGPJGQNB-UHFFFAOYSA-N
MW2149.30 g/mol
LogP16.03
Rot. Bonds17

About 2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide)

2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide) (PubChem CID 158244029) has the molecular formula C103H110B2Br4N10O20 and a molecular weight of 2149.30 g/mol. Its IUPAC name is 2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide).

Molecular Properties

Compound Name2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide)
PubChem CID158244029
Molecular FormulaC103H110B2Br4N10O20
Molecular Weight2149.30 g/mol
Exact Mass2144.48
IUPAC Name2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide)
SMILESCN(C)C(=O)c1ccc(-c2cccc(-c3cc4cc(CO)cc(CO)c4c(=O)[nH]3)n2)cc1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)C(=O)c1ccc(Br)cc1.Cc1cc(CO)cc(CO)c1C(=O)O.O=C(O)c1ccc(Br)cc1.O=c1[nH]c(-c2cccc(Br)n2)cc2cc(CO)cc(CO)c12.[C-]#[N+]c1cccc(Br)n1
InChIInChI=1S/C25H23N3O4.C16H13BrN2O3.2C15H22BNO3.C10H12O4.C9H10BrNO.C7H5BrO2.C6H3BrN2/c1-28(2)25(32)17-8-6-16(7-9-17)20-4-3-5-21(26-20)22-12-18-10-15(13-29)11-19(14-30)23(18)24(31)27-22;17-14-3-1-2-12(18-14)13-6-10-4-9(7-20)5-11(8-21)15(10)16(22)19-13;2*1-14(2)15(3,4)20-16(19-14)12-9-7-11(8-10-12)13(18)17(5)6;1-6-2-7(4-11)3-8(5-12)9(6)10(13)14;1-11(2)9(12)7-3-5-8(10)6-4-7;8-6-3-1-5(2-4-6)7(9)10;1-8-6-4-2-3-5(7)9-6/h3-12,29-30H,13-14H2,1-2H3,(H,27,31);1-6,20-21H,7-8H2,(H,19,22);2*7-10H,1-6H3;2-3,11-12H,4-5H2,1H3,(H,13,14);3-6H,1-2H3;1-4H,(H,9,10);2-4H
InChIKeyGFXBXJNGPJGQNB-UHFFFAOYSA-N
XLogP16.03
TPSA422.89 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002149.30
LogP ≤ 516.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide) with MolForge

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Related Compounds

3-bromo-2,6-dimethylpyridine;2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl 8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;methanamine;methane;N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;N-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
CID 157175755
3-bromo-2,6-dimethylpyridine;2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;tert-butyl 8-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;methanamine;N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid;N-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
CID 159821810

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide)?
The IUPAC name of 2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide) (CID 158244029) is 2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide).
What is the SMILES notation for 2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide)?
The canonical SMILES for 2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide) is CN(C)C(=O)c1ccc(-c2cccc(-c3cc4cc(CO)cc(CO)c4c(=O)[nH]3)n2)cc1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CN(C)C(=O)c1ccc(Br)cc1.Cc1cc(CO)cc(CO)c1C(=O)O.O=C(O)c1ccc(Br)cc1.O=c1[nH]c(-c2cccc(Br)n2)cc2cc(CO)cc(CO)c12.[C-]#[N+]c1cccc(Br)n1.
What is the InChIKey of 2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide)?
The InChIKey is GFXBXJNGPJGQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4.C16H13BrN2O3.2C15H22BNO3.C10H12O4.C9H10BrNO.C7H5BrO2.C6H3BrN2/c1-28(2)25(32)17-8-6-16(7-9-17)20-4-3-5-21(26-20)22-12-18-10-15(13-29)11-19(14-30)23(18)24(31)27-22;17-14-3-1-2-12(18-14)13-6-10-4-9(7-20)5-11(8-21)15(10)16(22)19-13;2*1-14(2)15(3,4)20-16(19-14)12-9-7-11(8-10-12)13(18)17(5)6;1-6-2-7(4-11)3-8(5-12)9(6)10(13)14;1-11(2)9(12)7-3-5-8(10)6-4-7;8-6-3-1-5(2-4-6)7(9)10;1-8-6-4-2-3-5(7)9-6/h3-12,29-30H,13-14H2,1-2H3,(H,27,31);1-6,20-21H,7-8H2,(H,19,22);2*7-10H,1-6H3;2-3,11-12H,4-5H2,1H3,(H,13,14);3-6H,1-2H3;1-4H,(H,9,10);2-4H.
What are the key properties of 2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide)?
2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide) has a molecular weight of 2149.30 g/mol, XLogP of 16.03, 17 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(hydroxymethyl)-6-methylbenzoic acid;4-[6-[6,8-bis(hydroxymethyl)-1-oxo-2H-isoquinolin-3-yl]-2-pyridinyl]-N,N-dimethylbenzamide;4-bromobenzoic acid;4-bromo-N,N-dimethylbenzamide;2-bromo-6-isocyanopyridine;3-(6-bromo-2-pyridinyl)-6,8-bis(hydroxymethyl)-2H-isoquinolin-1-one;bis(N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide) is sourced from PubChem (CID 158244029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).