oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C23H28N6O4 — CID 138570259

IUPACoxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1COC1)N1CCN(c2ccnc3[nH]c(-c4cn(C5CCOCC5)cn4)cc23)CC1
InChIInChI=1S/C23H28N6O4/c30-23(33-17-13-32-14-17)28-7-5-27(6-8-28)21-1-4-24-22-18(21)11-19(26-22)20-12-29(15-25-20)16-2-9-31-10-3-16/h1,4,11-12,15-17H,2-3,5-10,13-14H2,(H,24,26)
InChIKeyHIONTJWMGVWTGA-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.44
Rot. Bonds4

About oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 138570259) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID138570259
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Nameoxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESO=C(OC1COC1)N1CCN(c2ccnc3[nH]c(-c4cn(C5CCOCC5)cn4)cc23)CC1
InChIInChI=1S/C23H28N6O4/c30-23(33-17-13-32-14-17)28-7-5-27(6-8-28)21-1-4-24-22-18(21)11-19(26-22)20-12-29(15-25-20)16-2-9-31-10-3-16/h1,4,11-12,15-17H,2-3,5-10,13-14H2,(H,24,26)
InChIKeyHIONTJWMGVWTGA-UHFFFAOYSA-N
XLogP2.44
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 138570259) is oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is O=C(OC1COC1)N1CCN(c2ccnc3[nH]c(-c4cn(C5CCOCC5)cn4)cc23)CC1.
What is the InChIKey of oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is HIONTJWMGVWTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4/c30-23(33-17-13-32-14-17)28-7-5-27(6-8-28)21-1-4-24-22-18(21)11-19(26-22)20-12-29(15-25-20)16-2-9-31-10-3-16/h1,4,11-12,15-17H,2-3,5-10,13-14H2,(H,24,26).
What are the key properties of oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 452.52 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 4-[2-[1-(oxan-4-yl)imidazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138570259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).