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

C23H24N4O3 — CID 118085776

IUPAC4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCOc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C23H24N4O3/c1-15-22(21(29)14-26-9-7-18(28)8-10-26)23-20(11-19(30-2)13-25-23)27(15)17-5-3-16(12-24)4-6-17/h3-6,11,13,18,28H,7-10,14H2,1-2H3
InChIKeySCVNRKRTONICRS-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.85
Rot. Bonds5

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

4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (PubChem CID 118085776) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
PubChem CID118085776
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile
SMILESCOc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(C#N)cc3)c2c1
InChIInChI=1S/C23H24N4O3/c1-15-22(21(29)14-26-9-7-18(28)8-10-26)23-20(11-19(30-2)13-25-23)27(15)17-5-3-16(12-24)4-6-17/h3-6,11,13,18,28H,7-10,14H2,1-2H3
InChIKeySCVNRKRTONICRS-UHFFFAOYSA-N
XLogP2.85
TPSA91.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile (CID 118085776) is 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is COc1cnc2c(C(=O)CN3CCC(O)CC3)c(C)n(-c3ccc(C#N)cc3)c2c1.
What is the InChIKey of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
The InChIKey is SCVNRKRTONICRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-22(21(29)14-26-9-7-18(28)8-10-26)23-20(11-19(30-2)13-25-23)27(15)17-5-3-16(12-24)4-6-17/h3-6,11,13,18,28H,7-10,14H2,1-2H3.
What are the key properties of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile?
4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile has a molecular weight of 404.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-6-methoxy-2-methylpyrrolo[3,2-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 118085776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).