2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid

C28H25N3O5 — CID 118569700

IUPAC2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3)c(C(=O)NCc3ccccc3)c1)C2=O
InChIInChI=1S/C28H25N3O5/c32-25(29-17-18-7-3-1-4-8-18)23-16-20(10-12-24(23)30-13-5-2-6-14-30)31-26(33)21-11-9-19(28(35)36)15-22(21)27(31)34/h1,3-4,7-12,15-16H,2,5-6,13-14,17H2,(H,29,32)(H,35,36)
InChIKeyWCAVPFCQOCDQKA-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.11
Rot. Bonds6

About 2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 118569700) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID118569700
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3)c(C(=O)NCc3ccccc3)c1)C2=O
InChIInChI=1S/C28H25N3O5/c32-25(29-17-18-7-3-1-4-8-18)23-16-20(10-12-24(23)30-13-5-2-6-14-30)31-26(33)21-11-9-19(28(35)36)15-22(21)27(31)34/h1,3-4,7-12,15-16H,2,5-6,13-14,17H2,(H,29,32)(H,35,36)
InChIKeyWCAVPFCQOCDQKA-UHFFFAOYSA-N
XLogP4.11
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 118569700) is 2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3)c(C(=O)NCc3ccccc3)c1)C2=O.
What is the InChIKey of 2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is WCAVPFCQOCDQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c32-25(29-17-18-7-3-1-4-8-18)23-16-20(10-12-24(23)30-13-5-2-6-14-30)31-26(33)21-11-9-19(28(35)36)15-22(21)27(31)34/h1,3-4,7-12,15-16H,2,5-6,13-14,17H2,(H,29,32)(H,35,36).
What are the key properties of 2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 483.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylcarbamoyl)-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 118569700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).