2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane

C58H64BClN8O8 — CID 157232278

IUPAC2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2)OC1(C)C.COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccccc2)n1.COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(Cl)n1
InChIInChI=1S/C26H26N4O3.C20H21ClN4O3.C12H17BO2/c1-17-9-10-21(33-25-18(2)20(15-27)13-14-28-25)16-30(17)26(31)22-11-12-23(32-3)29-24(22)19-7-5-4-6-8-19;1-12-4-5-15(28-19-13(2)14(10-22)8-9-23-19)11-25(12)20(26)16-6-7-17(27-3)24-18(16)21;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h4-8,11-14,17,21H,9-10,16H2,1-3H3;6-9,12,15H,4-5,11H2,1-3H3;5-9H,1-4H3/t17-,21-;12-,15-;/m11./s1
InChIKeyAUFSKJULLFKWEJ-IIYFGLGISA-N
MW1047.46 g/mol
LogP9.78
Rot. Bonds10

About 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane

2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane (PubChem CID 157232278) has the molecular formula C58H64BClN8O8 and a molecular weight of 1047.46 g/mol. Its IUPAC name is 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
PubChem CID157232278
Molecular FormulaC58H64BClN8O8
Molecular Weight1047.46 g/mol
Exact Mass1046.46
IUPAC Name2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccccc2)OC1(C)C.COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccccc2)n1.COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(Cl)n1
InChIInChI=1S/C26H26N4O3.C20H21ClN4O3.C12H17BO2/c1-17-9-10-21(33-25-18(2)20(15-27)13-14-28-25)16-30(17)26(31)22-11-12-23(32-3)29-24(22)19-7-5-4-6-8-19;1-12-4-5-15(28-19-13(2)14(10-22)8-9-23-19)11-25(12)20(26)16-6-7-17(27-3)24-18(16)21;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h4-8,11-14,17,21H,9-10,16H2,1-3H3;6-9,12,15H,4-5,11H2,1-3H3;5-9H,1-4H3/t17-,21-;12-,15-;/m11./s1
InChIKeyAUFSKJULLFKWEJ-IIYFGLGISA-N
XLogP9.78
TPSA195.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.46
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
CID 90110369
[5-[(4-amino-3-methyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-(6-methoxy-2-pyridin-4-yl-3-pyridinyl)methanone
CID 123425713
3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrrolidin-1-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
CID 74222492
[5-[(4-amino-3-methyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[6-methoxy-2-(1H-pyrazol-5-yl)-3-pyridinyl]methanone
CID 123315566
3-methoxy-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
CID 118435980
[(2R,5R)-2,5-dimethylpiperidin-1-yl]-(6-methoxy-2-pyridin-4-yl-3-pyridinyl)methanone
CID 144616336
methyl 2-[1-(6-methoxy-2-pyrimidin-2-ylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxypyridine-4-carboxylate
CID 90237819
3-methoxy-2-[(3R,6R)-6-methyl-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carbonitrile
CID 74222164
[(Z)-3-amino-2-[3-[(2R,5R)-5-[(4-amino-3-methyl-2-pyridinyl)oxy]-2-methylpiperidine-1-carbonyl]-6-methoxy-2-pyridinyl]prop-2-enylidene]azanium
CID 144616287
[(2R,5R)-2-methyl-5-(2-methylimidazo[1,2-a]pyrazin-8-yl)oxypiperidin-1-yl]-(2-phenyl-3-pyridinyl)methanone
CID 121439819
methyl 4-cyano-2-[1-(3-fluoro-2-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate
CID 90110929
4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
CID 123507857

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane (CID 157232278) is 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccccc2)OC1(C)C.COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccccc2)n1.COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(Cl)n1.
What is the InChIKey of 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
The InChIKey is AUFSKJULLFKWEJ-IIYFGLGISA-N. The full InChI is InChI=1S/C26H26N4O3.C20H21ClN4O3.C12H17BO2/c1-17-9-10-21(33-25-18(2)20(15-27)13-14-28-25)16-30(17)26(31)22-11-12-23(32-3)29-24(22)19-7-5-4-6-8-19;1-12-4-5-15(28-19-13(2)14(10-22)8-9-23-19)11-25(12)20(26)16-6-7-17(27-3)24-18(16)21;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h4-8,11-14,17,21H,9-10,16H2,1-3H3;6-9,12,15H,4-5,11H2,1-3H3;5-9H,1-4H3/t17-,21-;12-,15-;/m11./s1.
What are the key properties of 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane?
2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane has a molecular weight of 1047.46 g/mol, XLogP of 9.78, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-(2-chloro-6-methoxypyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;2-[(3R,6R)-1-(6-methoxy-2-phenylpyridine-3-carbonyl)-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157232278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).