3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol

C43H34Cl2FN10O3+ — CID 156800307

IUPAC3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol
SMILESCN(c1cc(C#C[C@](C)(O)CF)cc(-[n+]2cn3c(nc(N(C)c4cccc(C#CC5(O)CCOC5)c4)c4ccc(Cl)cc43)n2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C43H34Cl2FN10O3/c1-42(57,23-46)13-11-28-18-32(53(3)38-34-9-7-29(44)20-36(34)54-25-47-50-40(54)48-38)22-33(19-28)56-26-55-37-21-30(45)8-10-35(37)39(49-41(55)51-56)52(2)31-6-4-5-27(17-31)12-14-43(58)15-16-59-24-43/h4-10,17-22,25-26,57-58H,15-16,23-24H2,1-3H3/q+1/t42-,43?/m0/s1
InChIKeyMLFPFOSEABMERU-ZAGGQVEOSA-N
MW828.72 g/mol
LogP6.17
Rot. Bonds6

About 3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol

3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol (PubChem CID 156800307) has the molecular formula C43H34Cl2FN10O3+ and a molecular weight of 828.72 g/mol. Its IUPAC name is 3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol
PubChem CID156800307
Molecular FormulaC43H34Cl2FN10O3+
Molecular Weight828.72 g/mol
Exact Mass827.22
IUPAC Name3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol
SMILESCN(c1cc(C#C[C@](C)(O)CF)cc(-[n+]2cn3c(nc(N(C)c4cccc(C#CC5(O)CCOC5)c4)c4ccc(Cl)cc43)n2)c1)c1nc2nncn2c2cc(Cl)ccc12
InChIInChI=1S/C43H34Cl2FN10O3/c1-42(57,23-46)13-11-28-18-32(53(3)38-34-9-7-29(44)20-36(34)54-25-47-50-40(54)48-38)22-33(19-28)56-26-55-37-21-30(45)8-10-35(37)39(49-41(55)51-56)52(2)31-6-4-5-27(17-31)12-14-43(58)15-16-59-24-43/h4-10,17-22,25-26,57-58H,15-16,23-24H2,1-3H3/q+1/t42-,43?/m0/s1
InChIKeyMLFPFOSEABMERU-ZAGGQVEOSA-N
XLogP6.17
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.72
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol with MolForge

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Related Compounds

US11845723, Example 374
CID 156536374
US11845723, Example 373
CID 156800565
US11845723, Example 283
CID 156536547
US11845723, Example 375
CID 156536680
US11845723, Example 575
CID 156537016
US11845723, Example 757
CID 156537049
US11845723, Example 481
CID 156556886
US11845723, Example 382
CID 156557670
4-[3-[(8-Chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1-fluoro-2-methylbut-3-yn-2-ol
CID 156536376
8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-(4-cyclopropylphenyl)phenyl]-N-[3-[4-(difluoromethyl)phenyl]phenyl]-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-amine
CID 156800215
[8-chloro-5-[3-[8-chloro-5-[3-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-2-yl]-5-(4-cyclopropylphenyl)-N-methylanilino]-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]methanol
CID 156800755
N-(3-bromophenyl)-8-chloro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;8-chloro-N-(3-ethynylphenyl)-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-ol
CID 167701235

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol?
The IUPAC name of 3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol (CID 156800307) is 3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol.
What is the SMILES notation for 3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol?
The canonical SMILES for 3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol is CN(c1cc(C#C[C@](C)(O)CF)cc(-[n+]2cn3c(nc(N(C)c4cccc(C#CC5(O)CCOC5)c4)c4ccc(Cl)cc43)n2)c1)c1nc2nncn2c2cc(Cl)ccc12.
What is the InChIKey of 3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol?
The InChIKey is MLFPFOSEABMERU-ZAGGQVEOSA-N. The full InChI is InChI=1S/C43H34Cl2FN10O3/c1-42(57,23-46)13-11-28-18-32(53(3)38-34-9-7-29(44)20-36(34)54-25-47-50-40(54)48-38)22-33(19-28)56-26-55-37-21-30(45)8-10-35(37)39(49-41(55)51-56)52(2)31-6-4-5-27(17-31)12-14-43(58)15-16-59-24-43/h4-10,17-22,25-26,57-58H,15-16,23-24H2,1-3H3/q+1/t42-,43?/m0/s1.
What are the key properties of 3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol?
3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol has a molecular weight of 828.72 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[8-chloro-2-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]-5-[(3S)-4-fluoro-3-hydroxy-3-methylbut-1-ynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-2-ium-5-yl]-methylamino]phenyl]ethynyl]oxolan-3-ol is sourced from PubChem (CID 156800307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).