6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione

C13H15N3O3 — CID 106301468

IUPAC6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESNCC1(N2C(=O)c3cccnc3C2=O)CCOCC1
InChIInChI=1S/C13H15N3O3/c14-8-13(3-6-19-7-4-13)16-11(17)9-2-1-5-15-10(9)12(16)18/h1-2,5H,3-4,6-8,14H2
InChIKeyZHQJADIUBKXBHL-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.19
Rot. Bonds2

About 6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 106301468) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID106301468
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESNCC1(N2C(=O)c3cccnc3C2=O)CCOCC1
InChIInChI=1S/C13H15N3O3/c14-8-13(3-6-19-7-4-13)16-11(17)9-2-1-5-15-10(9)12(16)18/h1-2,5H,3-4,6-8,14H2
InChIKeyZHQJADIUBKXBHL-UHFFFAOYSA-N
XLogP0.19
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 106301468) is 6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione is NCC1(N2C(=O)c3cccnc3C2=O)CCOCC1.
What is the InChIKey of 6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is ZHQJADIUBKXBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-8-13(3-6-19-7-4-13)16-11(17)9-2-1-5-15-10(9)12(16)18/h1-2,5H,3-4,6-8,14H2.
What are the key properties of 6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 261.28 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)oxan-4-yl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 106301468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).