2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol

C25H26N4O2 — CID 141317965

IUPAC2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol
SMILESCc1cccc(C)c1Oc1c(N2CCNCC2)c2ncc(O)cc2n1-c1ccccc1
InChIInChI=1S/C25H26N4O2/c1-17-7-6-8-18(2)24(17)31-25-23(28-13-11-26-12-14-28)22-21(15-20(30)16-27-22)29(25)19-9-4-3-5-10-19/h3-10,15-16,26,30H,11-14H2,1-2H3
InChIKeyDKNQKSIYJSFJEW-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.55
Rot. Bonds4

About 2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol

2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol (PubChem CID 141317965) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol
PubChem CID141317965
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol
SMILESCc1cccc(C)c1Oc1c(N2CCNCC2)c2ncc(O)cc2n1-c1ccccc1
InChIInChI=1S/C25H26N4O2/c1-17-7-6-8-18(2)24(17)31-25-23(28-13-11-26-12-14-28)22-21(15-20(30)16-27-22)29(25)19-9-4-3-5-10-19/h3-10,15-16,26,30H,11-14H2,1-2H3
InChIKeyDKNQKSIYJSFJEW-UHFFFAOYSA-N
XLogP4.55
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol?
The IUPAC name of 2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol (CID 141317965) is 2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol is Cc1cccc(C)c1Oc1c(N2CCNCC2)c2ncc(O)cc2n1-c1ccccc1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol?
The InChIKey is DKNQKSIYJSFJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-17-7-6-8-18(2)24(17)31-25-23(28-13-11-26-12-14-28)22-21(15-20(30)16-27-22)29(25)19-9-4-3-5-10-19/h3-10,15-16,26,30H,11-14H2,1-2H3.
What are the key properties of 2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol?
2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol has a molecular weight of 414.51 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-1-phenyl-3-piperazin-1-ylpyrrolo[3,2-b]pyridin-6-ol is sourced from PubChem (CID 141317965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).