2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione

C24H24N2O3 — CID 164887818

IUPAC2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione
SMILESCOc1cnccc1C12CC3CC(C1)CC(N1C(=O)c4ccccc4C1=O)(C3)C2
InChIInChI=1S/C24H24N2O3/c1-29-20-13-25-7-6-19(20)23-9-15-8-16(10-23)12-24(11-15,14-23)26-21(27)17-4-2-3-5-18(17)22(26)28/h2-7,13,15-16H,8-12,14H2,1H3
InChIKeyJFYRSVAUCLUZAB-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.98
Rot. Bonds3

About 2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione

2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione (PubChem CID 164887818) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione
PubChem CID164887818
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione
SMILESCOc1cnccc1C12CC3CC(C1)CC(N1C(=O)c4ccccc4C1=O)(C3)C2
InChIInChI=1S/C24H24N2O3/c1-29-20-13-25-7-6-19(20)23-9-15-8-16(10-23)12-24(11-15,14-23)26-21(27)17-4-2-3-5-18(17)22(26)28/h2-7,13,15-16H,8-12,14H2,1H3
InChIKeyJFYRSVAUCLUZAB-UHFFFAOYSA-N
XLogP3.98
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
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 2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione (CID 164887818) is 2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione is COc1cnccc1C12CC3CC(C1)CC(N1C(=O)c4ccccc4C1=O)(C3)C2.
What is the InChIKey of 2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione?
The InChIKey is JFYRSVAUCLUZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-29-20-13-25-7-6-19(20)23-9-15-8-16(10-23)12-24(11-15,14-23)26-21(27)17-4-2-3-5-18(17)22(26)28/h2-7,13,15-16H,8-12,14H2,1H3.
What are the key properties of 2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione?
2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione has a molecular weight of 388.47 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxy-4-pyridinyl)-1-adamantyl]isoindole-1,3-dione is sourced from PubChem (CID 164887818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).