1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone

C28H36N8O2 — CID 138686593

IUPAC1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2[nH]c3ccc(N4CCN(C5CCN(C(C)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C28H36N8O2/c1-18(2)25-26(20-15-23(38-4)28-29-17-30-36(28)16-20)31-22-5-6-24(32-27(22)25)35-13-11-34(12-14-35)21-7-9-33(10-8-21)19(3)37/h5-6,15-18,21,31H,7-14H2,1-4H3
InChIKeyZBIDHYTYHMFBRT-UHFFFAOYSA-N
MW516.65 g/mol
LogP3.54
Rot. Bonds5

About 1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone (PubChem CID 138686593) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone
PubChem CID138686593
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone
SMILESCOc1cc(-c2[nH]c3ccc(N4CCN(C5CCN(C(C)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12
InChIInChI=1S/C28H36N8O2/c1-18(2)25-26(20-15-23(38-4)28-29-17-30-36(28)16-20)31-22-5-6-24(32-27(22)25)35-13-11-34(12-14-35)21-7-9-33(10-8-21)19(3)37/h5-6,15-18,21,31H,7-14H2,1-4H3
InChIKeyZBIDHYTYHMFBRT-UHFFFAOYSA-N
XLogP3.54
TPSA94.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone (CID 138686593) is 1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone is COc1cc(-c2[nH]c3ccc(N4CCN(C5CCN(C(C)=O)CC5)CC4)nc3c2C(C)C)cn2ncnc12.
What is the InChIKey of 1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is ZBIDHYTYHMFBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-18(2)25-26(20-15-23(38-4)28-29-17-30-36(28)16-20)31-22-5-6-24(32-27(22)25)35-13-11-34(12-14-35)21-7-9-33(10-8-21)19(3)37/h5-6,15-18,21,31H,7-14H2,1-4H3.
What are the key properties of 1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 516.65 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 138686593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).