6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione

C21H21N3O4 — CID 113082613

IUPAC6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCc1ccc(OCC(=O)N2CCC(N3C(=O)c4cccnc4C3=O)CC2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-4-6-16(7-5-14)28-13-18(25)23-11-8-15(9-12-23)24-20(26)17-3-2-10-22-19(17)21(24)27/h2-7,10,15H,8-9,11-13H2,1H3
InChIKeyZAXGFVNZIOCXBE-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.06
Rot. Bonds4

About 6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 113082613) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID113082613
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCc1ccc(OCC(=O)N2CCC(N3C(=O)c4cccnc4C3=O)CC2)cc1
InChIInChI=1S/C21H21N3O4/c1-14-4-6-16(7-5-14)28-13-18(25)23-11-8-15(9-12-23)24-20(26)17-3-2-10-22-19(17)21(24)27/h2-7,10,15H,8-9,11-13H2,1H3
InChIKeyZAXGFVNZIOCXBE-UHFFFAOYSA-N
XLogP2.06
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]isoindole-1,3-dione
CID 113082526
6-(1-acetylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 113082569
2-(4-methylphenoxy)-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121165003
2-(4-methylphenoxy)-1-(4-pyrazol-1-ylpiperidin-1-yl)ethanone
CID 110866981
6-[1-(3-phenylpropanoyl)piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 113082603
2-[4-(4-methylphenoxy)phenoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 56551157
6-[1-(2-ethylbutanoyl)pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 113082660
1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 90616528
6-(1-methylsulfonylpiperidin-4-yl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 113082631
6-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 113082685
2-(1,3-dioxoisoindol-2-yl)-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108551994
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 113082613) is 6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione is Cc1ccc(OCC(=O)N2CCC(N3C(=O)c4cccnc4C3=O)CC2)cc1.
What is the InChIKey of 6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is ZAXGFVNZIOCXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-4-6-16(7-5-14)28-13-18(25)23-11-8-15(9-12-23)24-20(26)17-3-2-10-22-19(17)21(24)27/h2-7,10,15H,8-9,11-13H2,1H3.
What are the key properties of 6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 379.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 113082613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).