4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C22H14ClN3O6 — CID 169329838

IUPAC4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc3c(cc1C(=O)c1ccccc1Cl)OCCO3)C(=O)NC2=O
InChIInChI=1S/C22H14ClN3O6/c23-13-4-2-1-3-10(13)19(28)11-7-15-16(32-6-5-31-15)9-14(11)26-17(27)8-12-18(20(26)24)22(30)25-21(12)29/h1-4,7-9H,5-6,24H2,(H,25,29,30)
InChIKeyPPQKISQESFCJDE-UHFFFAOYSA-N
MW451.82 g/mol
LogP1.96
Rot. Bonds3

About 4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329838) has the molecular formula C22H14ClN3O6 and a molecular weight of 451.82 g/mol. Its IUPAC name is 4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169329838
Molecular FormulaC22H14ClN3O6
Molecular Weight451.82 g/mol
Exact Mass451.06
IUPAC Name4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1cc3c(cc1C(=O)c1ccccc1Cl)OCCO3)C(=O)NC2=O
InChIInChI=1S/C22H14ClN3O6/c23-13-4-2-1-3-10(13)19(28)11-7-15-16(32-6-5-31-15)9-14(11)26-17(27)8-12-18(20(26)24)22(30)25-21(12)29/h1-4,7-9H,5-6,24H2,(H,25,29,30)
InChIKeyPPQKISQESFCJDE-UHFFFAOYSA-N
XLogP1.96
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.82
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329838) is 4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1cc3c(cc1C(=O)c1ccccc1Cl)OCCO3)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is PPQKISQESFCJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O6/c23-13-4-2-1-3-10(13)19(28)11-7-15-16(32-6-5-31-15)9-14(11)26-17(27)8-12-18(20(26)24)22(30)25-21(12)29/h1-4,7-9H,5-6,24H2,(H,25,29,30).
What are the key properties of 4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 451.82 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[7-(2-chlorobenzoyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).