2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone

C26H34N4O3 — CID 158152890

IUPAC2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone
SMILESC[C@@H]1CN(c2cnc3c(ccn3Cc3ccc(C(=O)CO)cc3)c2)C[C@H](C)N1CC(C)(C)O
InChIInChI=1S/C26H34N4O3/c1-18-13-29(14-19(2)30(18)17-26(3,4)33)23-11-22-9-10-28(25(22)27-12-23)15-20-5-7-21(8-6-20)24(32)16-31/h5-12,18-19,31,33H,13-17H2,1-4H3/t18-,19+
InChIKeyFVIIAHUDWPJYCJ-KDURUIRLSA-N
MW450.58 g/mol
LogP2.93
Rot. Bonds7

About 2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone

2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone (PubChem CID 158152890) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone
PubChem CID158152890
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone
SMILESC[C@@H]1CN(c2cnc3c(ccn3Cc3ccc(C(=O)CO)cc3)c2)C[C@H](C)N1CC(C)(C)O
InChIInChI=1S/C26H34N4O3/c1-18-13-29(14-19(2)30(18)17-26(3,4)33)23-11-22-9-10-28(25(22)27-12-23)15-20-5-7-21(8-6-20)24(32)16-31/h5-12,18-19,31,33H,13-17H2,1-4H3/t18-,19+
InChIKeyFVIIAHUDWPJYCJ-KDURUIRLSA-N
XLogP2.93
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 129128693
4-[[5-(2,6-dimethylmorpholin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 118148289
methyl 4-[[5-[2-(2-hydroxy-2-methylpropyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148444
2-hydroxy-1-[4-[[5-[4-[3-(morpholin-4-ylmethyl)benzoyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone
CID 162170188
N-hydroxy-4-[[5-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584619
tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 122584777
methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148440
1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-5-carbonyl chloride
CID 165343915
1-[4-[[(3S,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 147523502
methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148276
1-[4-[[(3R,5S)-3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 158824822
5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid
CID 143550536

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone (CID 158152890) is 2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone is C[C@@H]1CN(c2cnc3c(ccn3Cc3ccc(C(=O)CO)cc3)c2)C[C@H](C)N1CC(C)(C)O.
What is the InChIKey of 2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone?
The InChIKey is FVIIAHUDWPJYCJ-KDURUIRLSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-18-13-29(14-19(2)30(18)17-26(3,4)33)23-11-22-9-10-28(25(22)27-12-23)15-20-5-7-21(8-6-20)24(32)16-31/h5-12,18-19,31,33H,13-17H2,1-4H3/t18-,19+.
What are the key properties of 2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone?
2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone has a molecular weight of 450.58 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[[5-[(3S,5R)-4-(2-hydroxy-2-methylpropyl)-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 158152890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).