1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

C20H28N4O2 — CID 110235220

IUPAC1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2[nH]c3ncccc3c2CN2CCCOCC2)C1
InChIInChI=1S/C20H28N4O2/c1-15(25)24-9-3-5-16(13-24)19-18(14-23-8-4-11-26-12-10-23)17-6-2-7-21-20(17)22-19/h2,6-7,16H,3-5,8-14H2,1H3,(H,21,22)
InChIKeyXSYDMIRCECZOCG-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.51
Rot. Bonds3

About 1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 110235220) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
PubChem CID110235220
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2[nH]c3ncccc3c2CN2CCCOCC2)C1
InChIInChI=1S/C20H28N4O2/c1-15(25)24-9-3-5-16(13-24)19-18(14-23-8-4-11-26-12-10-23)17-6-2-7-21-20(17)22-19/h2,6-7,16H,3-5,8-14H2,1H3,(H,21,22)
InChIKeyXSYDMIRCECZOCG-UHFFFAOYSA-N
XLogP2.51
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

4-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1,4-oxazepane;hydrochloride
CID 118741935
2-cyclopentyl-3-(piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 95853016
1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 124817903
1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 95854900
2-piperidin-4-yl-3-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 92571670
(3R)-1-[[2-[(3S)-piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]piperidin-3-ol
CID 124802857
3-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 95854321
3-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[(2S)-oxolan-2-yl]-1H-pyrrolo[2,3-b]pyridine
CID 51593062
[4-[(2-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 95853360
1-[(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol
CID 110234744
1-[(3R)-3-[3-[[benzyl(methyl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propan-1-one
CID 92585194
2-[(3R)-3-[4-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 129477557

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 110235220) is 1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(c2[nH]c3ncccc3c2CN2CCCOCC2)C1.
What is the InChIKey of 1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is XSYDMIRCECZOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15(25)24-9-3-5-16(13-24)19-18(14-23-8-4-11-26-12-10-23)17-6-2-7-21-20(17)22-19/h2,6-7,16H,3-5,8-14H2,1H3,(H,21,22).
What are the key properties of 1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 356.47 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110235220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).