1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid

C27H23N3O5 — CID 127040612

IUPAC1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3)c(C(=O)Nc3ccccc3)c1)C2=O
InChIInChI=1S/C27H23N3O5/c31-24(28-18-7-3-1-4-8-18)22-16-19(10-12-23(22)29-13-5-2-6-14-29)30-25(32)20-11-9-17(27(34)35)15-21(20)26(30)33/h1,3-4,7-12,15-16H,2,5-6,13-14H2,(H,28,31)(H,34,35)
InChIKeyHVSNRRDVKXIASK-UHFFFAOYSA-N
MW469.50 g/mol
LogP4.43
Rot. Bonds5

About 1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid

1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid (PubChem CID 127040612) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid
PubChem CID127040612
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3)c(C(=O)Nc3ccccc3)c1)C2=O
InChIInChI=1S/C27H23N3O5/c31-24(28-18-7-3-1-4-8-18)22-16-19(10-12-23(22)29-13-5-2-6-14-29)30-25(32)20-11-9-17(27(34)35)15-21(20)26(30)33/h1,3-4,7-12,15-16H,2,5-6,13-14H2,(H,28,31)(H,34,35)
InChIKeyHVSNRRDVKXIASK-UHFFFAOYSA-N
XLogP4.43
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.43
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 1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid (CID 127040612) is 1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3)c(C(=O)Nc3ccccc3)c1)C2=O.
What is the InChIKey of 1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid?
The InChIKey is HVSNRRDVKXIASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5/c31-24(28-18-7-3-1-4-8-18)22-16-19(10-12-23(22)29-13-5-2-6-14-29)30-25(32)20-11-9-17(27(34)35)15-21(20)26(30)33/h1,3-4,7-12,15-16H,2,5-6,13-14H2,(H,28,31)(H,34,35).
What are the key properties of 1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid?
1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid has a molecular weight of 469.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[3-(phenylcarbamoyl)-4-piperidin-1-ylphenyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 127040612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).