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

C28H25N3O5 — CID 127041256

IUPAC2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1cccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)c1
InChIInChI=1S/C28H25N3O5/c1-17-6-5-7-19(14-17)29-25(32)23-16-20(9-11-24(23)30-12-3-2-4-13-30)31-26(33)21-10-8-18(28(35)36)15-22(21)27(31)34/h5-11,14-16H,2-4,12-13H2,1H3,(H,29,32)(H,35,36)
InChIKeyVFSJMTOBTGDSHQ-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.74
Rot. Bonds5

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

2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 127041256) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID127041256
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1cccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)c1
InChIInChI=1S/C28H25N3O5/c1-17-6-5-7-19(14-17)29-25(32)23-16-20(9-11-24(23)30-12-3-2-4-13-30)31-26(33)21-10-8-18(28(35)36)15-22(21)27(31)34/h5-11,14-16H,2-4,12-13H2,1H3,(H,29,32)(H,35,36)
InChIKeyVFSJMTOBTGDSHQ-UHFFFAOYSA-N
XLogP4.74
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 54.74
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-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 127041256) is 2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1cccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)c1.
What is the InChIKey of 2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is VFSJMTOBTGDSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-17-6-5-7-19(14-17)29-25(32)23-16-20(9-11-24(23)30-12-3-2-4-13-30)31-26(33)21-10-8-18(28(35)36)15-22(21)27(31)34/h5-11,14-16H,2-4,12-13H2,1H3,(H,29,32)(H,35,36).
What are the key properties of 2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 483.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 127041256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).