3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid

C23H19N3O7 — CID 121474253

IUPAC3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-n2c(=O)c3cc4c(=O)n(C)c(=O)c4cc3c2=O)c1N1CCOCC1
InChIInChI=1S/C23H19N3O7/c1-11-7-12(23(31)32)8-17(18(11)25-3-5-33-6-4-25)26-21(29)15-9-13-14(10-16(15)22(26)30)20(28)24(2)19(13)27/h7-10H,3-6H2,1-2H3,(H,31,32)
InChIKeyNBYQXJCFGWOSKD-UHFFFAOYSA-N
MW449.42 g/mol
LogP0.28
Rot. Bonds3

About 3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid

3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid (PubChem CID 121474253) has the molecular formula C23H19N3O7 and a molecular weight of 449.42 g/mol. Its IUPAC name is 3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid
PubChem CID121474253
Molecular FormulaC23H19N3O7
Molecular Weight449.42 g/mol
Exact Mass449.12
IUPAC Name3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-n2c(=O)c3cc4c(=O)n(C)c(=O)c4cc3c2=O)c1N1CCOCC1
InChIInChI=1S/C23H19N3O7/c1-11-7-12(23(31)32)8-17(18(11)25-3-5-33-6-4-25)26-21(29)15-9-13-14(10-16(15)22(26)30)20(28)24(2)19(13)27/h7-10H,3-6H2,1-2H3,(H,31,32)
InChIKeyNBYQXJCFGWOSKD-UHFFFAOYSA-N
XLogP0.28
TPSA127.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid?
The IUPAC name of 3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid (CID 121474253) is 3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid?
The canonical SMILES for 3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid is Cc1cc(C(=O)O)cc(-n2c(=O)c3cc4c(=O)n(C)c(=O)c4cc3c2=O)c1N1CCOCC1.
What is the InChIKey of 3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid?
The InChIKey is NBYQXJCFGWOSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7/c1-11-7-12(23(31)32)8-17(18(11)25-3-5-33-6-4-25)26-21(29)15-9-13-14(10-16(15)22(26)30)20(28)24(2)19(13)27/h7-10H,3-6H2,1-2H3,(H,31,32).
What are the key properties of 3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid?
3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid has a molecular weight of 449.42 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(6-methyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)-4-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 121474253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).