2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate

C57H62BBrCl2N10O9 — CID 159650023

IUPAC2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate
SMILESCC1(C)OB(c2cccc(Cl)n2)OC1(C)C.COC(=O)c1cnc(-c2cccc(Cl)n2)n1C.COC(=O)c1cnc(Br)n1C.Cc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1
InChIInChI=1S/C29H30N4O3.C11H15BClNO2.C11H10ClN3O2.C6H7BrN2O2/c1-18-8-11-27(36-17-21-10-9-20-16-32(3)13-12-22(20)19(21)2)23(14-18)24-6-5-7-25(31-24)28-30-15-26(29(34)35)33(28)4;1-10(2)11(3,4)16-12(15-10)8-6-5-7-9(13)14-8;1-15-8(11(16)17-2)6-13-10(15)7-4-3-5-9(12)14-7;1-9-4(5(10)11-2)3-8-6(9)7/h5-11,14-15H,12-13,16-17H2,1-4H3,(H,34,35);5-7H,1-4H3;3-6H,1-2H3;3H,1-2H3
InChIKeyMRLCEWCTVLZYEC-UHFFFAOYSA-N
MW1192.81 g/mol
LogP9.96
Rot. Bonds10

About 2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate

2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate (PubChem CID 159650023) has the molecular formula C57H62BBrCl2N10O9 and a molecular weight of 1192.81 g/mol. Its IUPAC name is 2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Name2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate
PubChem CID159650023
Molecular FormulaC57H62BBrCl2N10O9
Molecular Weight1192.81 g/mol
Exact Mass1190.34
IUPAC Name2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate
SMILESCC1(C)OB(c2cccc(Cl)n2)OC1(C)C.COC(=O)c1cnc(-c2cccc(Cl)n2)n1C.COC(=O)c1cnc(Br)n1C.Cc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1
InChIInChI=1S/C29H30N4O3.C11H15BClNO2.C11H10ClN3O2.C6H7BrN2O2/c1-18-8-11-27(36-17-21-10-9-20-16-32(3)13-12-22(20)19(21)2)23(14-18)24-6-5-7-25(31-24)28-30-15-26(29(34)35)33(28)4;1-10(2)11(3,4)16-12(15-10)8-6-5-7-9(13)14-8;1-15-8(11(16)17-2)6-13-10(15)7-4-3-5-9(12)14-7;1-9-4(5(10)11-2)3-8-6(9)7/h5-11,14-15H,12-13,16-17H2,1-4H3,(H,34,35);5-7H,1-4H3;3-6H,1-2H3;3H,1-2H3
InChIKeyMRLCEWCTVLZYEC-UHFFFAOYSA-N
XLogP9.96
TPSA212.96 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.81
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate?
The IUPAC name of 2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate (CID 159650023) is 2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate.
What is the SMILES notation for 2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate?
The canonical SMILES for 2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate is CC1(C)OB(c2cccc(Cl)n2)OC1(C)C.COC(=O)c1cnc(-c2cccc(Cl)n2)n1C.COC(=O)c1cnc(Br)n1C.Cc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1.
What is the InChIKey of 2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate?
The InChIKey is MRLCEWCTVLZYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3.C11H15BClNO2.C11H10ClN3O2.C6H7BrN2O2/c1-18-8-11-27(36-17-21-10-9-20-16-32(3)13-12-22(20)19(21)2)23(14-18)24-6-5-7-25(31-24)28-30-15-26(29(34)35)33(28)4;1-10(2)11(3,4)16-12(15-10)8-6-5-7-9(13)14-8;1-15-8(11(16)17-2)6-13-10(15)7-4-3-5-9(12)14-7;1-9-4(5(10)11-2)3-8-6(9)7/h5-11,14-15H,12-13,16-17H2,1-4H3,(H,34,35);5-7H,1-4H3;3-6H,1-2H3;3H,1-2H3.
What are the key properties of 2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate?
2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate has a molecular weight of 1192.81 g/mol, XLogP of 9.96, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;2-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid;methyl 2-bromo-3-methylimidazole-4-carboxylate;methyl 2-(6-chloro-2-pyridinyl)-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 159650023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).