[5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone

C26H23N5O — CID 71522462

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCCC2C#Cc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H23N5O/c1-19-9-14-25(31-27-15-16-28-31)23(18-19)26(32)30-17-5-4-7-22(30)13-12-21-11-10-20-6-2-3-8-24(20)29-21/h2-3,6,8-11,14-16,18,22H,4-5,7,17H2,1H3
InChIKeyPMUISDYKTRVEHW-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.17
Rot. Bonds2

About [5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone

[5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone (PubChem CID 71522462) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone
PubChem CID71522462
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCCC2C#Cc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H23N5O/c1-19-9-14-25(31-27-15-16-28-31)23(18-19)26(32)30-17-5-4-7-22(30)13-12-21-11-10-20-6-2-3-8-24(20)29-21/h2-3,6,8-11,14-16,18,22H,4-5,7,17H2,1H3
InChIKeyPMUISDYKTRVEHW-UHFFFAOYSA-N
XLogP4.17
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
5-methyl-N-[(1S,2R)-2-(quinolin-2-ylamino)cyclopentyl]-2-(triazol-2-yl)benzamide
CID 122438908
[(2S)-4-(1,3-benzoxazol-2-yl)-2-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 24815213
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-(5-phenylpyrazolidin-3-yl)pyrrolidin-1-yl]methanone
CID 134611818
(2-methylpiperidin-1-yl)-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134503257
[(2R)-2-[[4-(2-hydroxypropan-2-yl)-5-methyl-1,3-oxazol-2-yl]methyl]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 121378807
[(2S)-2-[3-(2-ethylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134611812
[(2S)-2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118355347
[5-methyl-2-(triazol-2-yl)phenyl]-[2-(1-phenyltriazol-4-yl)pyrrolidin-1-yl]methanone
CID 118355390
(7-methyl-4-quinolin-2-yl-1,4-diazepan-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 24815216
[(2S)-2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 86269940
[(2S,5R)-5-(isoquinolin-1-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46213404

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone (CID 71522462) is [5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCCC2C#Cc2ccc3ccccc3n2)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone?
The InChIKey is PMUISDYKTRVEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O/c1-19-9-14-25(31-27-15-16-28-31)23(18-19)26(32)30-17-5-4-7-22(30)13-12-21-11-10-20-6-2-3-8-24(20)29-21/h2-3,6,8-11,14-16,18,22H,4-5,7,17H2,1H3.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone has a molecular weight of 421.50 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-[2-(2-quinolin-2-ylethynyl)piperidin-1-yl]methanone is sourced from PubChem (CID 71522462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).