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

C26H19N3O4 — CID 169330485

IUPAC4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(-c3ccc(OCc4ccccc4)cc3)c1)C(=O)NC2=O
InChIInChI=1S/C26H19N3O4/c27-24-23-21(25(31)28-26(23)32)14-22(30)29(24)19-8-4-7-18(13-19)17-9-11-20(12-10-17)33-15-16-5-2-1-3-6-16/h1-14H,15,27H2,(H,28,31,32)
InChIKeyNJSHJTHRFCITRP-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.55
Rot. Bonds5

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

4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330485) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330485
Molecular FormulaC26H19N3O4
Molecular Weight437.46 g/mol
Exact Mass437.14
IUPAC Name4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(-c3ccc(OCc4ccccc4)cc3)c1)C(=O)NC2=O
InChIInChI=1S/C26H19N3O4/c27-24-23-21(25(31)28-26(23)32)14-22(30)29(24)19-8-4-7-18(13-19)17-9-11-20(12-10-17)33-15-16-5-2-1-3-6-16/h1-14H,15,27H2,(H,28,31,32)
InChIKeyNJSHJTHRFCITRP-UHFFFAOYSA-N
XLogP3.55
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330485) is 4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc(-c3ccc(OCc4ccccc4)cc3)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is NJSHJTHRFCITRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4/c27-24-23-21(25(31)28-26(23)32)14-22(30)29(24)19-8-4-7-18(13-19)17-9-11-20(12-10-17)33-15-16-5-2-1-3-6-16/h1-14H,15,27H2,(H,28,31,32).
What are the key properties of 4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 437.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(4-phenylmethoxyphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).