methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate

C22H23N5O4 — CID 76900605

IUPACmethyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIInChI=1S/C22H23N5O4/c1-15-7-8-17(31-20-13-16(9-10-23-20)22(29)30-2)14-26(15)21(28)18-5-3-4-6-19(18)27-24-11-12-25-27/h3-6,9-13,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
InChIKeyYICJBMYJMAZRCL-NVXWUHKLSA-N
MW421.46 g/mol
LogP2.52
Rot. Bonds5

About methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate

methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate (PubChem CID 76900605) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate
PubChem CID76900605
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Namemethyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIInChI=1S/C22H23N5O4/c1-15-7-8-17(31-20-13-16(9-10-23-20)22(29)30-2)14-26(15)21(28)18-5-3-4-6-19(18)27-24-11-12-25-27/h3-6,9-13,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
InChIKeyYICJBMYJMAZRCL-NVXWUHKLSA-N
XLogP2.52
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate?
The IUPAC name of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate (CID 76900605) is methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate is COC(=O)c1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1.
What is the InChIKey of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate?
The InChIKey is YICJBMYJMAZRCL-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-15-7-8-17(31-20-13-16(9-10-23-20)22(29)30-2)14-26(15)21(28)18-5-3-4-6-19(18)27-24-11-12-25-27/h3-6,9-13,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate?
methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-4-carboxylate is sourced from PubChem (CID 76900605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).