2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C28H26N4O5 — CID 127042849

IUPAC2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C28H26N4O5/c1-17-3-6-19(7-4-17)29-25(33)23-16-20(8-10-24(23)31-13-11-30(2)12-14-31)32-26(34)21-9-5-18(28(36)37)15-22(21)27(32)35/h3-10,15-16H,11-14H2,1-2H3,(H,29,33)(H,36,37)
InChIKeyWTTURJHOVBOSDQ-UHFFFAOYSA-N
MW498.54 g/mol
LogP3.50
Rot. Bonds5

About 2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 127042849) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID127042849
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C28H26N4O5/c1-17-3-6-19(7-4-17)29-25(33)23-16-20(8-10-24(23)31-13-11-30(2)12-14-31)32-26(34)21-9-5-18(28(36)37)15-22(21)27(32)35/h3-10,15-16H,11-14H2,1-2H3,(H,29,33)(H,36,37)
InChIKeyWTTURJHOVBOSDQ-UHFFFAOYSA-N
XLogP3.50
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 127042849) is 2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCN(C)CC2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is WTTURJHOVBOSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-17-3-6-19(7-4-17)29-25(33)23-16-20(8-10-24(23)31-13-11-30(2)12-14-31)32-26(34)21-9-5-18(28(36)37)15-22(21)27(32)35/h3-10,15-16H,11-14H2,1-2H3,(H,29,33)(H,36,37).
What are the key properties of 2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 498.54 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)carbamoyl]-4-(4-methylpiperazin-1-yl)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 127042849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).