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

C24H27N5O4 — CID 144610226

IUPACethane;methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate
SMILESCC.COC(=O)c1c(C)ccnc1O[C@@H]1CCCN(C(=O)c2cc#ccc2-n2nccn2)C1
InChIInChI=1S/C22H21N5O4.C2H6/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;1-2/h7-12,16H,5-6,13-14H2,1-2H3;1-2H3/t16-;/m1./s1
InChIKeyMSNOBIYVOAWJAJ-PKLMIRHRSA-N
MW449.51 g/mol
LogP3.07
Rot. Bonds5

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

ethane;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 144610226) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID144610226
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethane;methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate
SMILESCC.COC(=O)c1c(C)ccnc1O[C@@H]1CCCN(C(=O)c2cc#ccc2-n2nccn2)C1
InChIInChI=1S/C22H21N5O4.C2H6/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;1-2/h7-12,16H,5-6,13-14H2,1-2H3;1-2H3/t16-;/m1./s1
InChIKeyMSNOBIYVOAWJAJ-PKLMIRHRSA-N
XLogP3.07
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 4-(azetidin-1-yl)-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 144651679
ethane;methyl 2-cyclopentyloxy-4-methylpyridine-3-carboxylate
CID 144628092
ethane;methyl 4-methyl-2-[(6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 144739570
methyl 4-methyl-2-[6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 123392683
methyl 4-methyl-2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 90241857
methyl 4-methyl-2-[[1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 144872023
[(3R)-3-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130394208
[3-[(4-amino-3-methoxy-2-pyridinyl)oxy]piperidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 123984776
(3-pyrazolo[1,5-a]pyrazin-4-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 145108171
4-methylsulfanyl-2-[(3R)-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxypyridine-3-carbonitrile
CID 144651700
2-[(3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
CID 144616252

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;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 144610226) is ethane;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 ethane;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 ethane;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 CC.COC(=O)c1c(C)ccnc1O[C@@H]1CCCN(C(=O)c2cc#ccc2-n2nccn2)C1.
What is the InChIKey of ethane;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 MSNOBIYVOAWJAJ-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H21N5O4.C2H6/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;1-2/h7-12,16H,5-6,13-14H2,1-2H3;1-2H3/t16-;/m1./s1.
What are the key properties of ethane;methyl 4-methyl-2-[(3R)-1-[6-(triazol-2-yl)cyclohexa-1,5-dien-3-yne-1-carbonyl]piperidin-3-yl]oxypyridine-3-carboxylate?
ethane;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 449.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 144610226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).