[2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone

C26H26N4O3 — CID 56668564

IUPAC[2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(O)cc2n1-c1ccccc1
InChIInChI=1S/C26H26N4O3/c1-17-7-6-8-18(2)24(17)33-26-22(25(32)29-13-11-27-12-14-29)23-21(15-20(31)16-28-23)30(26)19-9-4-3-5-10-19/h3-10,15-16,27,31H,11-14H2,1-2H3
InChIKeyYHXAIWINNKJAHF-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.19
Rot. Bonds4

About [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone

[2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (PubChem CID 56668564) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
PubChem CID56668564
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name[2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone
SMILESCc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(O)cc2n1-c1ccccc1
InChIInChI=1S/C26H26N4O3/c1-17-7-6-8-18(2)24(17)33-26-22(25(32)29-13-11-27-12-14-29)23-21(15-20(31)16-28-23)30(26)19-9-4-3-5-10-19/h3-10,15-16,27,31H,11-14H2,1-2H3
InChIKeyYHXAIWINNKJAHF-UHFFFAOYSA-N
XLogP4.19
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.19
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)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone (CID 56668564) is [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone is Cc1cccc(C)c1Oc1c(C(=O)N2CCNCC2)c2ncc(O)cc2n1-c1ccccc1.
What is the InChIKey of [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
The InChIKey is YHXAIWINNKJAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-7-6-8-18(2)24(17)33-26-22(25(32)29-13-11-27-12-14-29)23-21(15-20(31)16-28-23)30(26)19-9-4-3-5-10-19/h3-10,15-16,27,31H,11-14H2,1-2H3.
What are the key properties of [2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone?
[2-(2,6-dimethylphenoxy)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone has a molecular weight of 442.52 g/mol, XLogP of 4.19, 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)-6-hydroxy-1-phenylpyrrolo[3,2-b]pyridin-3-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 56668564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).