2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole

C65H93FN10O6 — CID 159385264

IUPAC2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole
SMILESCC(C)C#CC(C)(C)O.CC(C)C(N)=O.CC(C)c1cc[nH]c(=O)c1.CC(C)c1ccc(F)c(C(N)=O)c1.CC(C)c1ccc2c(c1)C(=O)NC2.CC(C)c1cn[nH]n1.CC(C)c1cnc2[nH]ccc2c1.COc1cc(C(C)C)ccn1
InChIInChI=1S/C11H13NO.C10H12FNO.C10H12N2.C9H13NO.C8H11NO.C8H14O.C5H9N3.C4H9NO/c1-7(2)8-3-4-9-6-12-11(13)10(9)5-8;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-7(2)9-5-8-3-4-11-10(8)12-6-9;1-7(2)8-4-5-10-9(6-8)11-3;1-6(2)7-3-4-9-8(10)5-7;1-7(2)5-6-8(3,4)9;1-4(2)5-3-6-8-7-5;1-3(2)4(5)6/h3-5,7H,6H2,1-2H3,(H,12,13);3-6H,1-2H3,(H2,12,13);3-7H,1-2H3,(H,11,12);4-7H,1-3H3;3-6H,1-2H3,(H,9,10);7,9H,1-4H3;3-4H,1-2H3,(H,6,7,8);3H,1-2H3,(H2,5,6)
InChIKeyLLKISPUEUSCKKA-UHFFFAOYSA-N
MW1129.52 g/mol
LogP12.97
Rot. Bonds9

About 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole

2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole (PubChem CID 159385264) has the molecular formula C65H93FN10O6 and a molecular weight of 1129.52 g/mol. Its IUPAC name is 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole.

Molecular Properties

Compound Name2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole
PubChem CID159385264
Molecular FormulaC65H93FN10O6
Molecular Weight1129.52 g/mol
Exact Mass1128.73
IUPAC Name2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole
SMILESCC(C)C#CC(C)(C)O.CC(C)C(N)=O.CC(C)c1cc[nH]c(=O)c1.CC(C)c1ccc(F)c(C(N)=O)c1.CC(C)c1ccc2c(c1)C(=O)NC2.CC(C)c1cn[nH]n1.CC(C)c1cnc2[nH]ccc2c1.COc1cc(C(C)C)ccn1
InChIInChI=1S/C11H13NO.C10H12FNO.C10H12N2.C9H13NO.C8H11NO.C8H14O.C5H9N3.C4H9NO/c1-7(2)8-3-4-9-6-12-11(13)10(9)5-8;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-7(2)9-5-8-3-4-11-10(8)12-6-9;1-7(2)8-4-5-10-9(6-8)11-3;1-6(2)7-3-4-9-8(10)5-7;1-7(2)5-6-8(3,4)9;1-4(2)5-3-6-8-7-5;1-3(2)4(5)6/h3-5,7H,6H2,1-2H3,(H,12,13);3-6H,1-2H3,(H2,12,13);3-7H,1-2H3,(H,11,12);4-7H,1-3H3;3-6H,1-2H3,(H,9,10);7,9H,1-4H3;3-4H,1-2H3,(H,6,7,8);3H,1-2H3,(H2,5,6)
InChIKeyLLKISPUEUSCKKA-UHFFFAOYSA-N
XLogP12.97
TPSA260.74 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.52
LogP ≤ 512.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole with MolForge

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Launch Full Analysis

Related Compounds

1-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-3-(6-methoxy-2-pyridinyl)urea
CID 66981528
[4-[[[3-[4-(difluoromethoxy)phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]methyl]-2-methylphenyl]-[4-(1H-imidazol-5-ylmethyl)piperidin-1-yl]methanone
CID 169568410
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(6-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177170124
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-1-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171018
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(5H-pyrrolo[2,3-b]pyrazin-3-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171472
1-[5-[4-(2,5-dimethyl-1H-imidazol-4-yl)-7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171518
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylimidazo[1,2-a]pyridin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177172031
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(7-methylpurin-6-yl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177172237
5-[5-(7H-cyclopenta[b]pyridin-3-yl)-6-propan-2-yl-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;5-[5-(7H-cyclopenta[b]pyridin-3-yl)-6-propan-2-yl-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;6-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-2,3-dihydroinden-1-one;6-[6-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-2,3-dihydroinden-1-one;6-[5-(3-oxo-1,2-dihydroinden-5-yl)-6-propan-2-yl-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 157253793
2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;methane;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole
CID 158104974
5-[5-(7H-cyclopenta[b]pyridin-3-yl)-6-propan-2-yl-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridine;6-[6-(3-hydroxy-3-methylbut-1-ynyl)-2-propan-2-yl-3-pyridinyl]-2,3-dihydroinden-1-one;6-[6-(2-methoxy-4-pyridinyl)-2-propan-2-yl-3-pyridinyl]-2,3-dihydroinden-1-one;6-[5-(3-oxo-1,2-dihydroinden-5-yl)-6-propan-2-yl-2-pyridinyl]-2,3-dihydroisoindol-1-one;6-[5-(3-oxo-1,2-dihydroinden-5-yl)-6-propan-2-yl-3-pyridinyl]-2,3-dihydroisoindol-1-one
CID 158570176
bis(6-tert-butyl-2,3-dihydroisoindol-1-one);5-tert-butyl-2-fluorobenzamide;4-tert-butyl-2-methoxypyridine;4-tert-butyl-1H-pyridin-2-one;bis(5-tert-butyl-1H-pyrrolo[2,3-b]pyridine);4-tert-butyl-2H-triazole;2,5,5-trimethylhex-3-yn-2-ol
CID 158981157

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole?
The IUPAC name of 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole (CID 159385264) is 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole.
What is the SMILES notation for 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole?
The canonical SMILES for 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole is CC(C)C#CC(C)(C)O.CC(C)C(N)=O.CC(C)c1cc[nH]c(=O)c1.CC(C)c1ccc(F)c(C(N)=O)c1.CC(C)c1ccc2c(c1)C(=O)NC2.CC(C)c1cn[nH]n1.CC(C)c1cnc2[nH]ccc2c1.COc1cc(C(C)C)ccn1.
What is the InChIKey of 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole?
The InChIKey is LLKISPUEUSCKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.C10H12FNO.C10H12N2.C9H13NO.C8H11NO.C8H14O.C5H9N3.C4H9NO/c1-7(2)8-3-4-9-6-12-11(13)10(9)5-8;1-6(2)7-3-4-9(11)8(5-7)10(12)13;1-7(2)9-5-8-3-4-11-10(8)12-6-9;1-7(2)8-4-5-10-9(6-8)11-3;1-6(2)7-3-4-9-8(10)5-7;1-7(2)5-6-8(3,4)9;1-4(2)5-3-6-8-7-5;1-3(2)4(5)6/h3-5,7H,6H2,1-2H3,(H,12,13);3-6H,1-2H3,(H2,12,13);3-7H,1-2H3,(H,11,12);4-7H,1-3H3;3-6H,1-2H3,(H,9,10);7,9H,1-4H3;3-4H,1-2H3,(H,6,7,8);3H,1-2H3,(H2,5,6).
What are the key properties of 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole?
2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole has a molecular weight of 1129.52 g/mol, XLogP of 12.97, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhex-3-yn-2-ol;2-fluoro-5-propan-2-ylbenzamide;2-methoxy-4-propan-2-ylpyridine;2-methylpropanamide;6-propan-2-yl-2,3-dihydroisoindol-1-one;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-yl-1H-pyrrolo[2,3-b]pyridine;4-propan-2-yl-2H-triazole is sourced from PubChem (CID 159385264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).