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

C46H52N8O5 — CID 174289154

IUPACN-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
SMILESCc1cc(C#CC2CC2C2CC2C#Cc2ccc(N(C)c3cn(CC4OCC(C)(C)CO4)nn3)cc2)ccc1N(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)C1CC1
InChIInChI=1S/C46H52N8O5/c1-30-19-32(9-16-40(30)54(36-14-15-36)44(55)39-22-52(49-47-39)24-43-58-28-46(17-18-46)29-59-43)6-11-34-21-38(34)37-20-33(37)10-5-31-7-12-35(13-8-31)51(4)41-23-53(50-48-41)25-42-56-26-45(2,3)27-57-42/h7-9,12-13,16,19,22-23,33-34,36-38,42-43H,14-15,17-18,20-21,24-29H2,1-4H3
InChIKeyNJWGANWHERDSFN-UHFFFAOYSA-N
MW796.97 g/mol
LogP5.98
Rot. Bonds10

About 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

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 (PubChem CID 174289154) has the molecular formula C46H52N8O5 and a molecular weight of 796.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID174289154
Molecular FormulaC46H52N8O5
Molecular Weight796.97 g/mol
Exact Mass796.41
IUPAC NameN-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
SMILESCc1cc(C#CC2CC2C2CC2C#Cc2ccc(N(C)c3cn(CC4OCC(C)(C)CO4)nn3)cc2)ccc1N(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)C1CC1
InChIInChI=1S/C46H52N8O5/c1-30-19-32(9-16-40(30)54(36-14-15-36)44(55)39-22-52(49-47-39)24-43-58-28-46(17-18-46)29-59-43)6-11-34-21-38(34)37-20-33(37)10-5-31-7-12-35(13-8-31)51(4)41-23-53(50-48-41)25-42-56-26-45(2,3)27-57-42/h7-9,12-13,16,19,22-23,33-34,36-38,42-43H,14-15,17-18,20-21,24-29H2,1-4H3
InChIKeyNJWGANWHERDSFN-UHFFFAOYSA-N
XLogP5.98
TPSA121.89 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.97
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#CC2CC2C2CC2C#Cc2ccc(N(C)c3cn(CC4OCC(C)(C)CO4)nn3)cc2)ccc1N(C(=O)c1cn(CC2OCC3(CC3)CO2)nn1)C1CC1.
What is the InChIKey of 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?
The InChIKey is NJWGANWHERDSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N8O5/c1-30-19-32(9-16-40(30)54(36-14-15-36)44(55)39-22-52(49-47-39)24-43-58-28-46(17-18-46)29-59-43)6-11-34-21-38(34)37-20-33(37)10-5-31-7-12-35(13-8-31)51(4)41-23-53(50-48-41)25-42-56-26-45(2,3)27-57-42/h7-9,12-13,16,19,22-23,33-34,36-38,42-43H,14-15,17-18,20-21,24-29H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 796.97 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174289154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).