3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

C20H28N4O3 — CID 149152954

IUPAC3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
SMILESNCCCCCCCCc1ccc2c(n1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H28N4O3/c21-12-6-4-2-1-3-5-7-14-8-9-15-16(22-14)13-24(20(15)27)17-10-11-18(25)23-19(17)26/h8-9,17H,1-7,10-13,21H2,(H,23,25,26)
InChIKeyRMJBJJIPSGMFAW-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.68
Rot. Bonds9

About 3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 149152954) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
PubChem CID149152954
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
SMILESNCCCCCCCCc1ccc2c(n1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H28N4O3/c21-12-6-4-2-1-3-5-7-14-8-9-15-16(22-14)13-24(20(15)27)17-10-11-18(25)23-19(17)26/h8-9,17H,1-7,10-13,21H2,(H,23,25,26)
InChIKeyRMJBJJIPSGMFAW-UHFFFAOYSA-N
XLogP1.68
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (CID 149152954) is 3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is NCCCCCCCCc1ccc2c(n1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
The InChIKey is RMJBJJIPSGMFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c21-12-6-4-2-1-3-5-7-14-8-9-15-16(22-14)13-24(20(15)27)17-10-11-18(25)23-19(17)26/h8-9,17H,1-7,10-13,21H2,(H,23,25,26).
What are the key properties of 3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?
3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 372.47 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(8-aminooctyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 149152954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).