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

C20H14ClN3O4 — CID 169329403

IUPAC4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(OCc3ccc(Cl)cc3)cc1)C(=O)NC2=O
InChIInChI=1S/C20H14ClN3O4/c21-12-3-1-11(2-4-12)10-28-14-7-5-13(6-8-14)24-16(25)9-15-17(18(24)22)20(27)23-19(15)26/h1-9H,10,22H2,(H,23,26,27)
InChIKeyPFIJXPPMZGNJEE-UHFFFAOYSA-N
MW395.80 g/mol
LogP2.54
Rot. Bonds4

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

4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329403) has the molecular formula C20H14ClN3O4 and a molecular weight of 395.80 g/mol. Its IUPAC name is 4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329403
Molecular FormulaC20H14ClN3O4
Molecular Weight395.80 g/mol
Exact Mass395.07
IUPAC Name4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1ccc(OCc3ccc(Cl)cc3)cc1)C(=O)NC2=O
InChIInChI=1S/C20H14ClN3O4/c21-12-3-1-11(2-4-12)10-28-14-7-5-13(6-8-14)24-16(25)9-15-17(18(24)22)20(27)23-19(15)26/h1-9H,10,22H2,(H,23,26,27)
InChIKeyPFIJXPPMZGNJEE-UHFFFAOYSA-N
XLogP2.54
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[4-[(4-fluorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329906
4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327808
4-amino-5-[4-(2-nitropropyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329874
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
4-amino-5-(2-phenylmethoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327069
4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329813
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169329859
4-amino-5-(3-chloro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326967
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
2-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-N-cyclopropylacetamide
CID 169327846
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
benzyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoate
CID 169330341

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329403) is 4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(OCc3ccc(Cl)cc3)cc1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is PFIJXPPMZGNJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4/c21-12-3-1-11(2-4-12)10-28-14-7-5-13(6-8-14)24-16(25)9-15-17(18(24)22)20(27)23-19(15)26/h1-9H,10,22H2,(H,23,26,27).
What are the key properties of 4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 395.80 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).