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

C22H15N3O6 — CID 169331038

IUPAC4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(C(=O)c3ccc4c(c3)OCCO4)c1)C(=O)NC2=O
InChIInChI=1S/C22H15N3O6/c23-20-18-14(21(28)24-22(18)29)10-17(26)25(20)13-3-1-2-11(8-13)19(27)12-4-5-15-16(9-12)31-7-6-30-15/h1-5,8-10H,6-7,23H2,(H,24,28,29)
InChIKeyOKCJJUFZKGIOCV-UHFFFAOYSA-N
MW417.38 g/mol
LogP1.31
Rot. Bonds3

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

4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169331038) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is 4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169331038
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC Name4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cccc(C(=O)c3ccc4c(c3)OCCO4)c1)C(=O)NC2=O
InChIInChI=1S/C22H15N3O6/c23-20-18-14(21(28)24-22(18)29)10-17(26)25(20)13-3-1-2-11(8-13)19(27)12-4-5-15-16(9-12)31-7-6-30-15/h1-5,8-10H,6-7,23H2,(H,24,28,29)
InChIKeyOKCJJUFZKGIOCV-UHFFFAOYSA-N
XLogP1.31
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330590
4-amino-5-(6H-benzo[b][1,4]benzodioxepin-8-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328750
2,3-dihydro-1,4-benzodioxin-6-yl-(3-pyrrolidin-1-ylphenyl)methanone
CID 168515445
[2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169329942
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 169327751
4-amino-5-[3-(trifluoromethylsulfanyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331656
4-amino-5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328362
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
4-amino-5-(3-oxo-1,2-dihydroisoindol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330984
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-2-methylpropanenitrile
CID 169329692
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-phenylbenzamide
CID 169327829
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 169328413

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169331038) is 4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cccc(C(=O)c3ccc4c(c3)OCCO4)c1)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is OKCJJUFZKGIOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O6/c23-20-18-14(21(28)24-22(18)29)10-17(26)25(20)13-3-1-2-11(8-13)19(27)12-4-5-15-16(9-12)31-7-6-30-15/h1-5,8-10H,6-7,23H2,(H,24,28,29).
What are the key properties of 4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 417.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169331038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).