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

C48H48N10O5 — CID 159074059

IUPAC3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2ncccn2)C1.Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)NC1.O=C(O)c1ccccc1-c1ncccn1
InChIInChI=1S/C24H23N5O2.C13H17N3O.C11H8N2O2/c1-16-8-9-19(31-23-17(2)18(14-25)10-13-28-23)15-29(16)24(30)21-7-4-3-6-20(21)22-26-11-5-12-27-22;1-9-3-4-12(8-16-9)17-13-10(2)11(7-14)5-6-15-13;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10/h3-7,10-13,16,19H,8-9,15H2,1-2H3;5-6,9,12,16H,3-4,8H2,1-2H3;1-7H,(H,14,15)/t16-,19-;9-,12-;/m11./s1
InChIKeyKAAKKGPMELLQKE-YXMVCUFASA-N
MW844.98 g/mol
LogP7.41
Rot. Bonds8

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

3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid (PubChem CID 159074059) has the molecular formula C48H48N10O5 and a molecular weight of 844.98 g/mol. Its IUPAC name is 3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid
PubChem CID159074059
Molecular FormulaC48H48N10O5
Molecular Weight844.98 g/mol
Exact Mass844.38
IUPAC Name3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2ncccn2)C1.Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)NC1.O=C(O)c1ccccc1-c1ncccn1
InChIInChI=1S/C24H23N5O2.C13H17N3O.C11H8N2O2/c1-16-8-9-19(31-23-17(2)18(14-25)10-13-28-23)15-29(16)24(30)21-7-4-3-6-20(21)22-26-11-5-12-27-22;1-9-3-4-12(8-16-9)17-13-10(2)11(7-14)5-6-15-13;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10/h3-7,10-13,16,19H,8-9,15H2,1-2H3;5-6,9,12,16H,3-4,8H2,1-2H3;1-7H,(H,14,15)/t16-,19-;9-,12-;/m11./s1
InChIKeyKAAKKGPMELLQKE-YXMVCUFASA-N
XLogP7.41
TPSA213.02 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.98
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid?
The IUPAC name of 3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid (CID 159074059) is 3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid.
What is the SMILES notation for 3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid?
The canonical SMILES for 3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccccc2-c2ncccn2)C1.Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)NC1.O=C(O)c1ccccc1-c1ncccn1.
What is the InChIKey of 3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid?
The InChIKey is KAAKKGPMELLQKE-YXMVCUFASA-N. The full InChI is InChI=1S/C24H23N5O2.C13H17N3O.C11H8N2O2/c1-16-8-9-19(31-23-17(2)18(14-25)10-13-28-23)15-29(16)24(30)21-7-4-3-6-20(21)22-26-11-5-12-27-22;1-9-3-4-12(8-16-9)17-13-10(2)11(7-14)5-6-15-13;14-11(15)9-5-2-1-4-8(9)10-12-6-3-7-13-10/h3-7,10-13,16,19H,8-9,15H2,1-2H3;5-6,9,12,16H,3-4,8H2,1-2H3;1-7H,(H,14,15)/t16-,19-;9-,12-;/m11./s1.
What are the key properties of 3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid?
3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid has a molecular weight of 844.98 g/mol, XLogP of 7.41, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3R,6R)-6-methylpiperidin-3-yl]oxypyridine-4-carbonitrile;3-methyl-2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile;2-pyrimidin-2-ylbenzoic acid is sourced from PubChem (CID 159074059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).