methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate

C22H21N5O4 — CID 144610227

About methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate

methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate (PubChem CID 144610227) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate
• PubChem CID: 144610227
• Molecular Formula: C22H21N5O4
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.16
• IUPAC Name: methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate
• SMILES: COC(=O)c1c(C)ccnc1O[C@@H]1CCCN(C(=O)c2cc#ccc2-n2nccn2)C1
• InChI: InChI=1S/C22H21N5O4/c1-15-9-10-23-20(19(15)22(29)30-2)31-16-6-5-13-26(14-16)21(28)17-7-3-4-8-18(17)27-24-11-12-25-27/h7-12,16H,5-6,13-14H2,1-2H3/t16-/m1/s1
• InChIKey: IDLQEZDDKOBVBV-MRXNPFEDSA-N
• XLogP: 2.04
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate?

The IUPAC name of methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate (CID 144610227) is methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate.

What is the SMILES notation for methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate?

The canonical SMILES for methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate is COC(=O)c1c(C)ccnc1O[C@@H]1CCCN(C(=O)c2cc#ccc2-n2nccn2)C1.

What is the InChIKey of methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate?

The InChIKey is IDLQEZDDKOBVBV-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-15-9-10-23-20(19(15)22(29)30-2)31-16-6-5-13-26(14-16)21(28)17-7-3-4-8-18(17)27-24-11-12-25-27/h7-12,16H,5-6,13-14H2,1-2H3/t16-/m1/s1.

What are the key properties of methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate?

methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate is sourced from PubChem (CID 144610227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).