4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C20H11ClN4O4 — CID 169330992

IUPAC4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc3c(=O)c4cccc(Cl)c4[nH]c13)C(=O)NC2=O
InChIInChI=1S/C20H11ClN4O4/c21-11-5-1-3-8-15(11)23-16-9(17(8)27)4-2-6-12(16)25-13(26)7-10-14(18(25)22)20(29)24-19(10)28/h1-7H,22H2,(H,23,27)(H,24,28,29)
InChIKeyJBERGOTWLQJXSA-UHFFFAOYSA-N
MW406.79 g/mol
LogP1.95
Rot. Bonds1

About 4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330992) has the molecular formula C20H11ClN4O4 and a molecular weight of 406.79 g/mol. Its IUPAC name is 4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330992
Molecular FormulaC20H11ClN4O4
Molecular Weight406.79 g/mol
Exact Mass406.05
IUPAC Name4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc3c(=O)c4cccc(Cl)c4[nH]c13)C(=O)NC2=O
InChIInChI=1S/C20H11ClN4O4/c21-11-5-1-3-8-15(11)23-16-9(17(8)27)4-2-6-12(16)25-13(26)7-10-14(18(25)22)20(29)24-19(10)28/h1-7H,22H2,(H,23,27)(H,24,28,29)
InChIKeyJBERGOTWLQJXSA-UHFFFAOYSA-N
XLogP1.95
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.79
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2-chloro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331307
4-amino-5-(2-phenylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327164
4-amino-5-[2-(3-methylphenyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327671
4-amino-5-[2-(3-chlorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328481
[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid
CID 169327645
4-amino-5-(3-oxo-1,2-dihydroisoindol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330984
4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327689
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
4-amino-5-(2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326722
4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327005
4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326693

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330992) is 4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc3c(=O)c4cccc(Cl)c4[nH]c13)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is JBERGOTWLQJXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN4O4/c21-11-5-1-3-8-15(11)23-16-9(17(8)27)4-2-6-12(16)25-13(26)7-10-14(18(25)22)20(29)24-19(10)28/h1-7H,22H2,(H,23,27)(H,24,28,29).
What are the key properties of 4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 406.79 g/mol, XLogP of 1.95, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-chloro-9-oxo-10H-acridin-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).