N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide

C23H26N4O3 — CID 170762819

IUPACN-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCc1cc(C#CC2CC2)ccc1N(C)C(=O)c1cn(CC2OCC3(CC3)CO2)nn1
InChIInChI=1S/C23H26N4O3/c1-16-11-18(6-5-17-3-4-17)7-8-20(16)26(2)22(28)19-12-27(25-24-19)13-21-29-14-23(9-10-23)15-30-21/h7-8,11-12,17,21H,3-4,9-10,13-15H2,1-2H3
InChIKeyDNKNKHGOFMYMAP-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.78
Rot. Bonds4

About N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide

N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (PubChem CID 170762819) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
PubChem CID170762819
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC NameN-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCc1cc(C#CC2CC2)ccc1N(C)C(=O)c1cn(CC2OCC3(CC3)CO2)nn1
InChIInChI=1S/C23H26N4O3/c1-16-11-18(6-5-17-3-4-17)7-8-20(16)26(2)22(28)19-12-27(25-24-19)13-21-29-14-23(9-10-23)15-30-21/h7-8,11-12,17,21H,3-4,9-10,13-15H2,1-2H3
InChIKeyDNKNKHGOFMYMAP-UHFFFAOYSA-N
XLogP2.78
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.78
H-Bond Donors ≤ 50
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-hydroxyphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 174288827
N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762778
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
5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline
CID 170762689
N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide
CID 170762692
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-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
(2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide
CID 170762815
4-[[2-chloro-5-(2-cyclopropylethynyl)phenyl]methyl]-1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazole
CID 170762875
2-[4-[[5-(2-cyclopropylethynyl)-2-methylphenyl]-difluoromethyl]triazol-1-yl]-N,N-dimethylacetamide
CID 170762975
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(2-methoxyethyl)triazole
CID 164856807
N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide
CID 174289231

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (CID 170762819) is N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is Cc1cc(C#CC2CC2)ccc1N(C)C(=O)c1cn(CC2OCC3(CC3)CO2)nn1.
What is the InChIKey of N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The InChIKey is DNKNKHGOFMYMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-11-18(6-5-17-3-4-17)7-8-20(16)26(2)22(28)19-12-27(25-24-19)13-21-29-14-23(9-10-23)15-30-21/h7-8,11-12,17,21H,3-4,9-10,13-15H2,1-2H3.
What are the key properties of N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 170762819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).