N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide

C20H18BrN3O3 — CID 29260312

IUPACN-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C20H18BrN3O3/c21-13-7-9-17(22-11-13)23-18(25)12-6-8-15-16(10-12)20(27)24(19(15)26)14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,22,23,25)
InChIKeyPGDIOAQMLVWDGK-UHFFFAOYSA-N
MW428.29 g/mol
LogP4.03
Rot. Bonds3

About N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide

N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 29260312) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID29260312
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC NameN-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(Nc1ccc(Br)cn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O
InChIInChI=1S/C20H18BrN3O3/c21-13-7-9-17(22-11-13)23-18(25)12-6-8-15-16(10-12)20(27)24(19(15)26)14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,22,23,25)
InChIKeyPGDIOAQMLVWDGK-UHFFFAOYSA-N
XLogP4.03
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide (CID 29260312) is N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide is O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is PGDIOAQMLVWDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c21-13-7-9-17(22-11-13)23-18(25)12-6-8-15-16(10-12)20(27)24(19(15)26)14-4-2-1-3-5-14/h6-11,14H,1-5H2,(H,22,23,25).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide?
N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 428.29 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 29260312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).