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

C28H25N3O5 — CID 127040271

IUPAC2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCC3)c(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1
InChIInChI=1S/C28H25N3O5/c1-17-5-9-20(10-6-17)29-25(32)18-8-12-23(30-13-3-2-4-14-30)24(16-18)31-26(33)21-11-7-19(28(35)36)15-22(21)27(31)34/h5-12,15-16H,2-4,13-14H2,1H3,(H,29,32)(H,35,36)
InChIKeyRETNZVYNEZYPFO-UHFFFAOYSA-N
MW483.52 g/mol
LogP4.74
Rot. Bonds5

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

2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 127040271) has the molecular formula C28H25N3O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID127040271
Molecular FormulaC28H25N3O5
Molecular Weight483.52 g/mol
Exact Mass483.18
IUPAC Name2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCC3)c(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1
InChIInChI=1S/C28H25N3O5/c1-17-5-9-20(10-6-17)29-25(32)18-8-12-23(30-13-3-2-4-14-30)24(16-18)31-26(33)21-11-7-19(28(35)36)15-22(21)27(31)34/h5-12,15-16H,2-4,13-14H2,1H3,(H,29,32)(H,35,36)
InChIKeyRETNZVYNEZYPFO-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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylic acid
CID 1036032
2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 118569698
N,2-bis(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1079613
2-methyl-1,3-dioxo-N-(4-piperidin-1-ylphenyl)isoindole-5-carboxamide
CID 26289690
2-(2-hydroxy-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 30106047
4-chloro-3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 2226714
2-(2,5-dimethylphenyl)-N-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40589292
N-(2,3-dihydro-1H-inden-5-yl)-2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 40706621
N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264
2-(2,4-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760658
2-(2,4-dimethylphenyl)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108764944
N-(4-hydroxyphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1364800

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 127040271) is 2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc(NC(=O)c2ccc(N3CCCCC3)c(N3C(=O)c4ccc(C(=O)O)cc4C3=O)c2)cc1.
What is the InChIKey of 2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is RETNZVYNEZYPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5/c1-17-5-9-20(10-6-17)29-25(32)18-8-12-23(30-13-3-2-4-14-30)24(16-18)31-26(33)21-11-7-19(28(35)36)15-22(21)27(31)34/h5-12,15-16H,2-4,13-14H2,1H3,(H,29,32)(H,35,36).
What are the key properties of 2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[5-[(4-methylphenyl)carbamoyl]-2-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-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 127040271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).