1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid

C27H24N4O5 — CID 118561143

IUPAC1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3)c(C(=O)NCc3cccnc3)c1)C2=O
InChIInChI=1S/C27H24N4O5/c32-24(29-16-17-5-4-10-28-15-17)22-14-19(7-9-23(22)30-11-2-1-3-12-30)31-25(33)20-8-6-18(27(35)36)13-21(20)26(31)34/h4-10,13-15H,1-3,11-12,16H2,(H,29,32)(H,35,36)
InChIKeyCNSRWKBFBLIQCM-UHFFFAOYSA-N
MW484.51 g/mol
LogP3.50
Rot. Bonds6

About 1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid

1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid (PubChem CID 118561143) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is 1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid
PubChem CID118561143
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3)c(C(=O)NCc3cccnc3)c1)C2=O
InChIInChI=1S/C27H24N4O5/c32-24(29-16-17-5-4-10-28-15-17)22-14-19(7-9-23(22)30-11-2-1-3-12-30)31-25(33)20-8-6-18(27(35)36)13-21(20)26(31)34/h4-10,13-15H,1-3,11-12,16H2,(H,29,32)(H,35,36)
InChIKeyCNSRWKBFBLIQCM-UHFFFAOYSA-N
XLogP3.50
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
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 1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid (CID 118561143) is 1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(N3CCCCC3)c(C(=O)NCc3cccnc3)c1)C2=O.
What is the InChIKey of 1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid?
The InChIKey is CNSRWKBFBLIQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O5/c32-24(29-16-17-5-4-10-28-15-17)22-14-19(7-9-23(22)30-11-2-1-3-12-30)31-25(33)20-8-6-18(27(35)36)13-21(20)26(31)34/h4-10,13-15H,1-3,11-12,16H2,(H,29,32)(H,35,36).
What are the key properties of 1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid?
1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid has a molecular weight of 484.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]isoindole-5-carboxylic acid is sourced from PubChem (CID 118561143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).