5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol

C21H25N5O — CID 136500307

IUPAC5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1nc(O)c(C=C3C=Nc4ncccc43)[nH]1)C2(C)C
InChIInChI=1S/C21H25N5O/c1-11-15-8-13(21(15,2)3)9-16(11)24-20-25-17(19(27)26-20)7-12-10-23-18-14(12)5-4-6-22-18/h4-7,10-11,13,15-16,27H,8-9H2,1-3H3,(H2,24,25,26)/t11-,13+,15-,16-/m1/s1
InChIKeyUGWTXWGRELUEOD-WXYCVUISSA-N
MW363.47 g/mol
LogP4.25
Rot. Bonds3

About 5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol

5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol (PubChem CID 136500307) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol.

Molecular Properties

Compound Name5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol
PubChem CID136500307
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1nc(O)c(C=C3C=Nc4ncccc43)[nH]1)C2(C)C
InChIInChI=1S/C21H25N5O/c1-11-15-8-13(21(15,2)3)9-16(11)24-20-25-17(19(27)26-20)7-12-10-23-18-14(12)5-4-6-22-18/h4-7,10-11,13,15-16,27H,8-9H2,1-3H3,(H2,24,25,26)/t11-,13+,15-,16-/m1/s1
InChIKeyUGWTXWGRELUEOD-WXYCVUISSA-N
XLogP4.25
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol with MolForge

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Related Compounds

2-(1-adamantylmethylamino)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride
CID 161343449
2-[[(1S)-1-phenylethyl]amino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol
CID 136611138
2-(benzylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;hydrochloride
CID 135950283
2-(4-methylphenyl)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
CID 135712611
2-[(3-hydroxy-1-phenylpropyl)amino]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol
CID 136652744
2-piperazin-1-yl-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol
CID 136628332
2-morpholin-4-yl-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol;dihydrochloride
CID 159124390
2-(furan-2-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-4-ol
CID 136627613
2-[3-(hydroxymethyl)piperidin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
CID 135712643
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride
CID 135712499
[4-[4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-1H-imidazol-2-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 136642184
2-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,3-thiazol-4-ol
CID 135659257

Frequently Asked Questions

What is the IUPAC name of 5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol?
The IUPAC name of 5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol (CID 136500307) is 5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol.
What is the SMILES notation for 5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol?
The canonical SMILES for 5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol is C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1nc(O)c(C=C3C=Nc4ncccc43)[nH]1)C2(C)C.
What is the InChIKey of 5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol?
The InChIKey is UGWTXWGRELUEOD-WXYCVUISSA-N. The full InChI is InChI=1S/C21H25N5O/c1-11-15-8-13(21(15,2)3)9-16(11)24-20-25-17(19(27)26-20)7-12-10-23-18-14(12)5-4-6-22-18/h4-7,10-11,13,15-16,27H,8-9H2,1-3H3,(H2,24,25,26)/t11-,13+,15-,16-/m1/s1.
What are the key properties of 5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol?
5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol has a molecular weight of 363.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)-2-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-imidazol-4-ol is sourced from PubChem (CID 136500307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).