tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

C24H29N5O4 — CID 122584777

IUPACtert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)CC1
InChIInChI=1S/C24H29N5O4/c1-24(2,3)33-23(31)28-12-10-27(11-13-28)20-14-19-8-9-29(21(19)25-15-20)16-17-4-6-18(7-5-17)22(30)26-32/h4-9,14-15,32H,10-13,16H2,1-3H3,(H,26,30)
InChIKeyKOKBXRAOGCQXPP-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 122584777) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
PubChem CID122584777
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Nametert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)CC1
InChIInChI=1S/C24H29N5O4/c1-24(2,3)33-23(31)28-12-10-27(11-13-28)20-14-19-8-9-29(21(19)25-15-20)16-17-4-6-18(7-5-17)22(30)26-32/h4-9,14-15,32H,10-13,16H2,1-3H3,(H,26,30)
InChIKeyKOKBXRAOGCQXPP-UHFFFAOYSA-N
XLogP3.26
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[[5-(2,6-dimethylmorpholin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 118148289
4-[[5-[(3R,5S)-3,5-dimethyl-4-(sulfanylmethyl)piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 129128693
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
4-[[5-(1-ethylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 122600515
tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118148433
N-hydroxy-4-(pyrrolo[2,3-b]pyridin-1-ylmethyl)benzamide
CID 118437647
N-hydroxy-4-[[5-(7-methyl-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 123702178
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
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
tert-butyl 4-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
CID 135261855
tert-butyl 4-[5-fluoro-6-(methylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 166021875
tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
CID 118221132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (CID 122584777) is tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)CC1.
What is the InChIKey of tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is KOKBXRAOGCQXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-24(2,3)33-23(31)28-12-10-27(11-13-28)20-14-19-8-9-29(21(19)25-15-20)16-17-4-6-18(7-5-17)22(30)26-32/h4-9,14-15,32H,10-13,16H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122584777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).