4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C18H16N4O4 — CID 169330691

IUPAC4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC1(C)C(=O)NCc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc21
InChIInChI=1S/C18H16N4O4/c1-18(2)11-5-9(4-3-8(11)7-20-17(18)26)22-12(23)6-10-13(14(22)19)16(25)21-15(10)24/h3-6H,7,19H2,1-2H3,(H,20,26)(H,21,24,25)
InChIKeyKBBXGABKQQSRGS-UHFFFAOYSA-N
MW352.35 g/mol
LogP0.21
Rot. Bonds1

About 4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330691) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330691
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCC1(C)C(=O)NCc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc21
InChIInChI=1S/C18H16N4O4/c1-18(2)11-5-9(4-3-8(11)7-20-17(18)26)22-12(23)6-10-13(14(22)19)16(25)21-15(10)24/h3-6H,7,19H2,1-2H3,(H,20,26)(H,21,24,25)
InChIKeyKBBXGABKQQSRGS-UHFFFAOYSA-N
XLogP0.21
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.21
H-Bond Donors ≤ 53
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-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330691) is 4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is CC1(C)C(=O)NCc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc21.
What is the InChIKey of 4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is KBBXGABKQQSRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-18(2)11-5-9(4-3-8(11)7-20-17(18)26)22-12(23)6-10-13(14(22)19)16(25)21-15(10)24/h3-6H,7,19H2,1-2H3,(H,20,26)(H,21,24,25).
What are the key properties of 4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 352.35 g/mol, XLogP of 0.21, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).