5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline

C22H26N4O2 — CID 170762689

IUPAC5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline
SMILESCc1ccc(C#CC2CC2)cc1NCc1cn(CC2OCC3(CC3)CO2)nn1
InChIInChI=1S/C22H26N4O2/c1-16-2-3-18(7-6-17-4-5-17)10-20(16)23-11-19-12-26(25-24-19)13-21-27-14-22(8-9-22)15-28-21/h2-3,10,12,17,21,23H,4-5,8-9,11,13-15H2,1H3
InChIKeyOMAVAMQYFAREFT-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.11
Rot. Bonds5

About 5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline

5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline (PubChem CID 170762689) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline.

Molecular Properties

Compound Name5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline
PubChem CID170762689
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline
SMILESCc1ccc(C#CC2CC2)cc1NCc1cn(CC2OCC3(CC3)CO2)nn1
InChIInChI=1S/C22H26N4O2/c1-16-2-3-18(7-6-17-4-5-17)10-20(16)23-11-19-12-26(25-24-19)13-21-27-14-22(8-9-22)15-28-21/h2-3,10,12,17,21,23H,4-5,8-9,11,13-15H2,1H3
InChIKeyOMAVAMQYFAREFT-UHFFFAOYSA-N
XLogP3.11
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762819
N-[4-(2-cyclopropylethynyl)-2-hydroxyphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 174288827
4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole
CID 170762875
N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762778
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
N-[[2-cyclopropyl-4-(2-cyclopropylethynyl)phenyl]methyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;N-[6-(2-cyclopropylethynyl)-8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazol-4-amine;ethane
CID 170762810
4-[[5-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-1-(oxan-2-ylmethyl)triazole
CID 164857290
[5-(2-cyclopropylethynyl)-2-methylphenyl]-[1-(oxan-2-ylmethyl)triazol-4-yl]methanol
CID 164858088
N-cyclopropyl-N-[4-[2-[2-[2-[2-[4-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide
CID 174289154
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
CID 164856807
5-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,2-oxazole
CID 164858280
4-[[4-[4-(2-cyclopropylethynyl)-2-methylphenyl]triazol-1-yl]methyl]-1,3-thiazole
CID 170762910

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline?
The IUPAC name of 5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline (CID 170762689) is 5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline.
What is the SMILES notation for 5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline?
The canonical SMILES for 5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline is Cc1ccc(C#CC2CC2)cc1NCc1cn(CC2OCC3(CC3)CO2)nn1.
What is the InChIKey of 5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline?
The InChIKey is OMAVAMQYFAREFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16-2-3-18(7-6-17-4-5-17)10-20(16)23-11-19-12-26(25-24-19)13-21-27-14-22(8-9-22)15-28-21/h2-3,10,12,17,21,23H,4-5,8-9,11,13-15H2,1H3.
What are the key properties of 5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline?
5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline has a molecular weight of 378.48 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline is sourced from PubChem (CID 170762689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).