4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide

C28H29N5O2 — CID 123713046

IUPAC4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2ccc3c(N4CC5CC(C4)N5CC4=CC=CCC=C4)ccnc32)cc1
InChIInChI=1S/C28H29N5O2/c34-28(30-35)22-9-7-21(8-10-22)16-31-14-12-25-26(11-13-29-27(25)31)32-18-23-15-24(19-32)33(23)17-20-5-3-1-2-4-6-20/h1,3-14,23-24,35H,2,15-19H2,(H,30,34)
InChIKeyUDLWPGARMUHLOA-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.91
Rot. Bonds6

About 4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide

4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 123713046) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID123713046
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
SMILESO=C(NO)c1ccc(Cn2ccc3c(N4CC5CC(C4)N5CC4=CC=CCC=C4)ccnc32)cc1
InChIInChI=1S/C28H29N5O2/c34-28(30-35)22-9-7-21(8-10-22)16-31-14-12-25-26(11-13-29-27(25)31)32-18-23-15-24(19-32)33(23)17-20-5-3-1-2-4-6-20/h1,3-14,23-24,35H,2,15-19H2,(H,30,34)
InChIKeyUDLWPGARMUHLOA-UHFFFAOYSA-N
XLogP3.91
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide with MolForge

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Related Compounds

4-[[4-[4-[(3-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 123908746
4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 122584735
N-hydroxy-4-[[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148330
4-[[4-(1-benzyl-2,6-dimethylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 123598561
methyl 4-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584836
4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid
CID 118140132
4-[[4-[1-(2-fluoro-2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 118148197
N-hydroxy-4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)benzamide
CID 118437647
N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584706
1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine
CID 144859783
4-[[4-[2-(2-hydroxy-2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148326
4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 129128693

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide (CID 123713046) is 4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide is O=C(NO)c1ccc(Cn2ccc3c(N4CC5CC(C4)N5CC4=CC=CCC=C4)ccnc32)cc1.
What is the InChIKey of 4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is UDLWPGARMUHLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c34-28(30-35)22-9-7-21(8-10-22)16-31-14-12-25-26(11-13-29-27(25)31)32-18-23-15-24(19-32)33(23)17-20-5-3-1-2-4-6-20/h1,3-14,23-24,35H,2,15-19H2,(H,30,34).
What are the key properties of 4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide?
4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 467.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-(cyclohepta-1,3,6-trien-1-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 123713046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).