methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid

C51H52N10O9 — CID 161242352

IUPACmethane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid
SMILESC.COC(=O)c1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2ncccn2)C1.COC(=O)c1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)NC1.O=C(O)c1ccccc1-c1ncccn1
InChIInChI=1S/C25H23N5O4.C14H17N3O3.C11H8N2O2.CH4/c1-16-8-9-18(34-23-21(25(32)33-2)17(14-26)10-13-29-23)15-30(16)24(31)20-7-4-3-6-19(20)22-27-11-5-12-28-22;1-9-3-4-11(8-17-9)20-13-12(14(18)19-2)10(7-15)5-6-16-13;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10;/h3-7,10-13,16,18H,8-9,15H2,1-2H3;5-6,9,11,17H,3-4,8H2,1-2H3;1-7H,(H,14,15);1H4/t16-,18-;9-,11-;;/m11../s1
InChIKeyVAEJSCISXBINLC-GDAJLRHVSA-N
MW949.04 g/mol
LogP7.01
Rot. Bonds10

About methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid

methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid (PubChem CID 161242352) has the molecular formula C51H52N10O9 and a molecular weight of 949.04 g/mol. Its IUPAC name is methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid.

Molecular Properties

Compound Namemethane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid
PubChem CID161242352
Molecular FormulaC51H52N10O9
Molecular Weight949.04 g/mol
Exact Mass948.39
IUPAC Namemethane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid
SMILESC.COC(=O)c1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2ncccn2)C1.COC(=O)c1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)NC1.O=C(O)c1ccccc1-c1ncccn1
InChIInChI=1S/C25H23N5O4.C14H17N3O3.C11H8N2O2.CH4/c1-16-8-9-18(34-23-21(25(32)33-2)17(14-26)10-13-29-23)15-30(16)24(31)20-7-4-3-6-19(20)22-27-11-5-12-28-22;1-9-3-4-11(8-17-9)20-13-12(14(18)19-2)10(7-15)5-6-16-13;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10;/h3-7,10-13,16,18H,8-9,15H2,1-2H3;5-6,9,11,17H,3-4,8H2,1-2H3;1-7H,(H,14,15);1H4/t16-,18-;9-,11-;;/m11../s1
InChIKeyVAEJSCISXBINLC-GDAJLRHVSA-N
XLogP7.01
TPSA265.62 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.04
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid?
The IUPAC name of methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid (CID 161242352) is methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid.
What is the SMILES notation for methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid?
The canonical SMILES for methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid is C.COC(=O)c1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2ncccn2)C1.COC(=O)c1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)NC1.O=C(O)c1ccccc1-c1ncccn1.
What is the InChIKey of methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid?
The InChIKey is VAEJSCISXBINLC-GDAJLRHVSA-N. The full InChI is InChI=1S/C25H23N5O4.C14H17N3O3.C11H8N2O2.CH4/c1-16-8-9-18(34-23-21(25(32)33-2)17(14-26)10-13-29-23)15-30(16)24(31)20-7-4-3-6-19(20)22-27-11-5-12-28-22;1-9-3-4-11(8-17-9)20-13-12(14(18)19-2)10(7-15)5-6-16-13;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10;/h3-7,10-13,16,18H,8-9,15H2,1-2H3;5-6,9,11,17H,3-4,8H2,1-2H3;1-7H,(H,14,15);1H4/t16-,18-;9-,11-;;/m11../s1.
What are the key properties of methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid?
methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid has a molecular weight of 949.04 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 4-cyano-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-3-carboxylate;methyl 4-cyano-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-3-carboxylate;2-pyrimidin-2-ylbenzoic acid is sourced from PubChem (CID 161242352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).