N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide

C22H15N3O4 — CID 1354369

IUPACN-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide
SMILESCC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4cccnc4C3=O)cc2)cc1
InChIInChI=1S/C22H15N3O4/c1-13(26)14-4-8-16(9-5-14)24-20(27)15-6-10-17(11-7-15)25-21(28)18-3-2-12-23-19(18)22(25)29/h2-12H,1H3,(H,24,27)
InChIKeyKGULXBWUEFIXED-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.34
Rot. Bonds4

About N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide

N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide (PubChem CID 1354369) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide
PubChem CID1354369
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC NameN-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide
SMILESCC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4cccnc4C3=O)cc2)cc1
InChIInChI=1S/C22H15N3O4/c1-13(26)14-4-8-16(9-5-14)24-20(27)15-6-10-17(11-7-15)25-21(28)18-3-2-12-23-19(18)22(25)29/h2-12H,1H3,(H,24,27)
InChIKeyKGULXBWUEFIXED-UHFFFAOYSA-N
XLogP3.34
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide?
The IUPAC name of N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide (CID 1354369) is N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide.
What is the SMILES notation for N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide?
The canonical SMILES for N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide is CC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)c4cccnc4C3=O)cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide?
The InChIKey is KGULXBWUEFIXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4/c1-13(26)14-4-8-16(9-5-14)24-20(27)15-6-10-17(11-7-15)25-21(28)18-3-2-12-23-19(18)22(25)29/h2-12H,1H3,(H,24,27).
What are the key properties of N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide?
N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide has a molecular weight of 385.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzamide is sourced from PubChem (CID 1354369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).