4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C21H17N3O5 — CID 169327808

IUPAC4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(OCCOc3ccccc3)c1)C(=O)NC2=O
InChIInChI=1S/C21H17N3O5/c22-19-18-16(20(26)23-21(18)27)12-17(25)24(19)13-5-4-8-15(11-13)29-10-9-28-14-6-2-1-3-7-14/h1-8,11-12H,9-10,22H2,(H,23,26,27)
InChIKeyMOZSEOOXNOVWRB-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.76
Rot. Bonds6

About 4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327808) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327808
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(OCCOc3ccccc3)c1)C(=O)NC2=O
InChIInChI=1S/C21H17N3O5/c22-19-18-16(20(26)23-21(18)27)12-17(25)24(19)13-5-4-8-15(11-13)29-10-9-28-14-6-2-1-3-7-14/h1-8,11-12H,9-10,22H2,(H,23,26,27)
InChIKeyMOZSEOOXNOVWRB-UHFFFAOYSA-N
XLogP1.76
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327808) is 4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc(OCCOc3ccccc3)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is MOZSEOOXNOVWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5/c22-19-18-16(20(26)23-21(18)27)12-17(25)24(19)13-5-4-8-15(11-13)29-10-9-28-14-6-2-1-3-7-14/h1-8,11-12H,9-10,22H2,(H,23,26,27).
What are the key properties of 4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 391.38 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).