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

C29H27N3O5 — CID 118569666

IUPAC2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCc1cccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)c1
InChIInChI=1S/C29H27N3O5/c1-2-18-7-6-8-20(15-18)30-26(33)24-17-21(10-12-25(24)31-13-4-3-5-14-31)32-27(34)22-11-9-19(29(36)37)16-23(22)28(32)35/h6-12,15-17H,2-5,13-14H2,1H3,(H,30,33)(H,36,37)
InChIKeyAZDHRJDNIMXUPD-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.99
Rot. Bonds6

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

2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 118569666) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID118569666
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCc1cccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)c1
InChIInChI=1S/C29H27N3O5/c1-2-18-7-6-8-20(15-18)30-26(33)24-17-21(10-12-25(24)31-13-4-3-5-14-31)32-27(34)22-11-9-19(29(36)37)16-23(22)28(32)35/h6-12,15-17H,2-5,13-14H2,1H3,(H,30,33)(H,36,37)
InChIKeyAZDHRJDNIMXUPD-UHFFFAOYSA-N
XLogP4.99
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.99
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-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 118569666) is 2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is CCc1cccc(NC(=O)c2cc(N3C(=O)c4ccc(C(=O)O)cc4C3=O)ccc2N2CCCCC2)c1.
What is the InChIKey of 2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is AZDHRJDNIMXUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-2-18-7-6-8-20(15-18)30-26(33)24-17-21(10-12-25(24)31-13-4-3-5-14-31)32-27(34)22-11-9-19(29(36)37)16-23(22)28(32)35/h6-12,15-17H,2-5,13-14H2,1H3,(H,30,33)(H,36,37).
What are the key properties of 2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 497.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-ethylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 118569666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).