1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid

C28H21N5O5 — CID 118561131

IUPAC1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(NCc3cccnc3)c(C(=O)NCc3cccnc3)c1)C2=O
InChIInChI=1S/C28H21N5O5/c34-25(32-16-18-4-2-10-30-14-18)23-12-20(6-8-24(23)31-15-17-3-1-9-29-13-17)33-26(35)21-7-5-19(28(37)38)11-22(21)27(33)36/h1-14,31H,15-16H2,(H,32,34)(H,37,38)
InChIKeyJNFVXVKOMWZTBR-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.52
Rot. Bonds8

About 1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid

1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid (PubChem CID 118561131) has the molecular formula C28H21N5O5 and a molecular weight of 507.51 g/mol. Its IUPAC name is 1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid
PubChem CID118561131
Molecular FormulaC28H21N5O5
Molecular Weight507.51 g/mol
Exact Mass507.15
IUPAC Name1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(NCc3cccnc3)c(C(=O)NCc3cccnc3)c1)C2=O
InChIInChI=1S/C28H21N5O5/c34-25(32-16-18-4-2-10-30-14-18)23-12-20(6-8-24(23)31-15-17-3-1-9-29-13-17)33-26(35)21-7-5-19(28(37)38)11-22(21)27(33)36/h1-14,31H,15-16H2,(H,32,34)(H,37,38)
InChIKeyJNFVXVKOMWZTBR-UHFFFAOYSA-N
XLogP3.52
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid (CID 118561131) is 1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(NCc3cccnc3)c(C(=O)NCc3cccnc3)c1)C2=O.
What is the InChIKey of 1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid?
The InChIKey is JNFVXVKOMWZTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O5/c34-25(32-16-18-4-2-10-30-14-18)23-12-20(6-8-24(23)31-15-17-3-1-9-29-13-17)33-26(35)21-7-5-19(28(37)38)11-22(21)27(33)36/h1-14,31H,15-16H2,(H,32,34)(H,37,38).
What are the key properties of 1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid?
1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid has a molecular weight of 507.51 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[4-(pyridin-3-ylmethylamino)-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 118561131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).