3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide

C23H26N4O3 — CID 134811372

IUPAC3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc3[nH]cc(CC(=O)N4CCC(OC)CC4)c3c2)c1
InChIInChI=1S/C23H26N4O3/c1-24-23(29)16-5-3-4-15(10-16)17-11-20-18(14-26-22(20)25-13-17)12-21(28)27-8-6-19(30-2)7-9-27/h3-5,10-11,13-14,19H,6-9,12H2,1-2H3,(H,24,29)(H,25,26)
InChIKeySBRAUZFNNKPABW-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.77
Rot. Bonds5

About 3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide

3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide (PubChem CID 134811372) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
PubChem CID134811372
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc3[nH]cc(CC(=O)N4CCC(OC)CC4)c3c2)c1
InChIInChI=1S/C23H26N4O3/c1-24-23(29)16-5-3-4-15(10-16)17-11-20-18(14-26-22(20)25-13-17)12-21(28)27-8-6-19(30-2)7-9-27/h3-5,10-11,13-14,19H,6-9,12H2,1-2H3,(H,24,29)(H,25,26)
InChIKeySBRAUZFNNKPABW-UHFFFAOYSA-N
XLogP2.77
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?
The IUPAC name of 3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide (CID 134811372) is 3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?
The canonical SMILES for 3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cnc3[nH]cc(CC(=O)N4CCC(OC)CC4)c3c2)c1.
What is the InChIKey of 3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?
The InChIKey is SBRAUZFNNKPABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-24-23(29)16-5-3-4-15(10-16)17-11-20-18(14-26-22(20)25-13-17)12-21(28)27-8-6-19(30-2)7-9-27/h3-5,10-11,13-14,19H,6-9,12H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of 3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?
3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide has a molecular weight of 406.49 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide is sourced from PubChem (CID 134811372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).