2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione

C27H24N2O2 — CID 164887820

IUPAC2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C12CC3CC(CC(c4ccnc5ccccc45)(C3)C1)C2
InChIInChI=1S/C27H24N2O2/c30-24-19-5-1-2-6-20(19)25(31)29(24)27-14-17-11-18(15-27)13-26(12-17,16-27)22-9-10-28-23-8-4-3-7-21(22)23/h1-10,17-18H,11-16H2
InChIKeySIPLJRILYXZMFL-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.12
Rot. Bonds2

About 2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione

2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione (PubChem CID 164887820) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione
PubChem CID164887820
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C12CC3CC(CC(c4ccnc5ccccc45)(C3)C1)C2
InChIInChI=1S/C27H24N2O2/c30-24-19-5-1-2-6-20(19)25(31)29(24)27-14-17-11-18(15-27)13-26(12-17,16-27)22-9-10-28-23-8-4-3-7-21(22)23/h1-10,17-18H,11-16H2
InChIKeySIPLJRILYXZMFL-UHFFFAOYSA-N
XLogP5.12
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione?
The IUPAC name of 2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione (CID 164887820) is 2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C12CC3CC(CC(c4ccnc5ccccc45)(C3)C1)C2.
What is the InChIKey of 2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione?
The InChIKey is SIPLJRILYXZMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2/c30-24-19-5-1-2-6-20(19)25(31)29(24)27-14-17-11-18(15-27)13-26(12-17,16-27)22-9-10-28-23-8-4-3-7-21(22)23/h1-10,17-18H,11-16H2.
What are the key properties of 2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione?
2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione has a molecular weight of 408.50 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-quinolin-4-yl-1-adamantyl)isoindole-1,3-dione is sourced from PubChem (CID 164887820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).