1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid

C21H23N3O5 — CID 68607386

IUPAC1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid
SMILESCCCCCC(NC(=O)O)c1cccc(CON2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C21H23N3O5/c1-2-3-4-11-18(23-21(27)28)17-12-7-8-14(22-17)13-29-24-19(25)15-9-5-6-10-16(15)20(24)26/h5-10,12,18,23H,2-4,11,13H2,1H3,(H,27,28)
InChIKeyLXWMMNHLSLZFEH-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.70
Rot. Bonds9

About 1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid

1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid (PubChem CID 68607386) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid.

Molecular Properties

Compound Name1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid
PubChem CID68607386
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid
SMILESCCCCCC(NC(=O)O)c1cccc(CON2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C21H23N3O5/c1-2-3-4-11-18(23-21(27)28)17-12-7-8-14(22-17)13-29-24-19(25)15-9-5-6-10-16(15)20(24)26/h5-10,12,18,23H,2-4,11,13H2,1H3,(H,27,28)
InChIKeyLXWMMNHLSLZFEH-UHFFFAOYSA-N
XLogP3.70
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid?
The IUPAC name of 1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid (CID 68607386) is 1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid.
What is the SMILES notation for 1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid?
The canonical SMILES for 1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid is CCCCCC(NC(=O)O)c1cccc(CON2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid?
The InChIKey is LXWMMNHLSLZFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-2-3-4-11-18(23-21(27)28)17-12-7-8-14(22-17)13-29-24-19(25)15-9-5-6-10-16(15)20(24)26/h5-10,12,18,23H,2-4,11,13H2,1H3,(H,27,28).
What are the key properties of 1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid?
1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid has a molecular weight of 397.43 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-pyridinyl]hexylcarbamic acid is sourced from PubChem (CID 68607386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).