4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile

C24H26N4O3 — CID 118085780

IUPAC4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCCOc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C24H26N4O3/c1-3-31-20-12-21-24(26-14-20)23(22(30)15-27-10-8-19(29)9-11-27)16(2)28(21)18-6-4-17(13-25)5-7-18/h4-7,12,14,19,29H,3,8-11,15H2,1-2H3
InChIKeySBTAHVNUWVAKJD-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.24
Rot. Bonds6

About 4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile

4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118085780) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118085780
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCCOc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C24H26N4O3/c1-3-31-20-12-21-24(26-14-20)23(22(30)15-27-10-8-19(29)9-11-27)16(2)28(21)18-6-4-17(13-25)5-7-18/h4-7,12,14,19,29H,3,8-11,15H2,1-2H3
InChIKeySBTAHVNUWVAKJD-UHFFFAOYSA-N
XLogP3.24
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118085780) is 4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is CCOc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of 4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is SBTAHVNUWVAKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-3-31-20-12-21-24(26-14-20)23(22(30)15-27-10-8-19(29)9-11-27)16(2)28(21)18-6-4-17(13-25)5-7-18/h4-7,12,14,19,29H,3,8-11,15H2,1-2H3.
What are the key properties of 4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 418.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethoxy-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118085780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).