tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

C21H27N5O2 — CID 177041144

IUPACtert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(N3CCNCC3)cc(-c3ccccn3)nc21
InChIInChI=1S/C21H27N5O2/c1-21(2,3)28-20(27)26-11-7-15-18(25-12-9-22-10-13-25)14-17(24-19(15)26)16-6-4-5-8-23-16/h4-6,8,14,22H,7,9-13H2,1-3H3
InChIKeyFJEDAAWMZALLFW-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 177041144) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID177041144
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Nametert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(N3CCNCC3)cc(-c3ccccn3)nc21
InChIInChI=1S/C21H27N5O2/c1-21(2,3)28-20(27)26-11-7-15-18(25-12-9-22-10-13-25)14-17(24-19(15)26)16-6-4-5-8-23-16/h4-6,8,14,22H,7,9-13H2,1-3H3
InChIKeyFJEDAAWMZALLFW-UHFFFAOYSA-N
XLogP2.85
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate (CID 177041144) is tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCc2c(N3CCNCC3)cc(-c3ccccn3)nc21.
What is the InChIKey of tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is FJEDAAWMZALLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-21(2,3)28-20(27)26-11-7-15-18(25-12-9-22-10-13-25)14-17(24-19(15)26)16-6-4-5-8-23-16/h4-6,8,14,22H,7,9-13H2,1-3H3.
What are the key properties of tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-piperazin-1-yl-6-pyridin-2-yl-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 177041144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).