4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C22H22N4O2 — CID 118085867

IUPAC4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCC(O)CC2)c2ncccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O2/c1-15-21(20(28)14-25-11-8-18(27)9-12-25)22-19(3-2-10-24-22)26(15)17-6-4-16(13-23)5-7-17/h2-7,10,18,27H,8-9,11-12,14H2,1H3
InChIKeyCINPDBATMRGOOJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.85
Rot. Bonds4

About 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118085867) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118085867
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCc1c(C(=O)CN2CCC(O)CC2)c2ncccc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C22H22N4O2/c1-15-21(20(28)14-25-11-8-18(27)9-12-25)22-19(3-2-10-24-22)26(15)17-6-4-16(13-23)5-7-17/h2-7,10,18,27H,8-9,11-12,14H2,1H3
InChIKeyCINPDBATMRGOOJ-UHFFFAOYSA-N
XLogP2.85
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118085867) is 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is Cc1c(C(=O)CN2CCC(O)CC2)c2ncccc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is CINPDBATMRGOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15-21(20(28)14-25-11-8-18(27)9-12-25)22-19(3-2-10-24-22)26(15)17-6-4-16(13-23)5-7-17/h2-7,10,18,27H,8-9,11-12,14H2,1H3.
What are the key properties of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 374.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118085867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).