7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

C21H25N3O3 — CID 129277923

IUPAC7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccccc3)CC1)C(CO)N(C)C2=O
InChIInChI=1S/C21H25N3O3/c1-14-12-17-19(18(13-25)23(2)21(17)26)22-20(14)24-10-8-16(9-11-24)27-15-6-4-3-5-7-15/h3-7,12,16,18,25H,8-11,13H2,1-2H3
InChIKeyGZOHGHQNWYQKTJ-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.56
Rot. Bonds4

About 7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129277923) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129277923
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1cc2c(nc1N1CCC(Oc3ccccc3)CC1)C(CO)N(C)C2=O
InChIInChI=1S/C21H25N3O3/c1-14-12-17-19(18(13-25)23(2)21(17)26)22-20(14)24-10-8-16(9-11-24)27-15-6-4-3-5-7-15/h3-7,12,16,18,25H,8-11,13H2,1-2H3
InChIKeyGZOHGHQNWYQKTJ-UHFFFAOYSA-N
XLogP2.56
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129277923) is 7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1cc2c(nc1N1CCC(Oc3ccccc3)CC1)C(CO)N(C)C2=O.
What is the InChIKey of 7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is GZOHGHQNWYQKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-12-17-19(18(13-25)23(2)21(17)26)22-20(14)24-10-8-16(9-11-24)27-15-6-4-3-5-7-15/h3-7,12,16,18,25H,8-11,13H2,1-2H3.
What are the key properties of 7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 367.45 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-3,6-dimethyl-2-(4-phenoxypiperidin-1-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129277923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).