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

C25H28N4O3 — CID 170762778

IUPACN-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCN(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)c1cc(C#CC2CC2)ccc1C1CC1
InChIInChI=1S/C25H28N4O3/c1-28(22-12-18(5-4-17-2-3-17)6-9-20(22)19-7-8-19)24(30)21-13-29(27-26-21)14-23-31-15-25(10-11-25)16-32-23/h6,9,12-13,17,19,23H,2-3,7-8,10-11,14-16H2,1H3
InChIKeyFKOIUEBWGHMQBG-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.35
Rot. Bonds5

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

N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (PubChem CID 170762778) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
PubChem CID170762778
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC NameN-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
SMILESCN(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)c1cc(C#CC2CC2)ccc1C1CC1
InChIInChI=1S/C25H28N4O3/c1-28(22-12-18(5-4-17-2-3-17)6-9-20(22)19-7-8-19)24(30)21-13-29(27-26-21)14-23-31-15-25(10-11-25)16-32-23/h6,9,12-13,17,19,23H,2-3,7-8,10-11,14-16H2,1H3
InChIKeyFKOIUEBWGHMQBG-UHFFFAOYSA-N
XLogP3.35
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.35
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-[5-(2-cyclopropylethynyl)-4-fluoro-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762744
N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762755
N-[4-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762756
N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 174288476
1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-[5-[2-[2-[2-[2-[4-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carbonyl]-methylamino]-3-fluoro-5-methylphenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-fluorophenyl]-N-methyltriazole-4-carboxamide
CID 174288478
N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide
CID 174288563
N-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 174288566
N-cyclopropyl-N-[4-(2-cyclopropylethynyl)-2-fluorophenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazole-4-carboxamide
CID 174289295
N-[3-(2-cyclopropylethynyl)-2-fluoro-6-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 174290077
2-[4-[1-(2,2-Diethoxyethyl)triazole-4-carbonyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 56256102
5-(2-cyclopropylethynyl)-2-[1-(1,3-dioxan-2-ylmethyl)triazol-4-yl]-N,N-dimethylaniline
CID 164857990
2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-5-(3-methoxyprop-1-ynyl)-N,N-dimethylaniline
CID 168097843

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide (CID 170762778) is N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is CN(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)c1cc(C#CC2CC2)ccc1C1CC1.
What is the InChIKey of N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
The InChIKey is FKOIUEBWGHMQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-28(22-12-18(5-4-17-2-3-17)6-9-20(22)19-7-8-19)24(30)21-13-29(27-26-21)14-23-31-15-25(10-11-25)16-32-23/h6,9,12-13,17,19,23H,2-3,7-8,10-11,14-16H2,1H3.
What are the key properties of N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide?
N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 170762778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).