2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione

C22H25NO2 — CID 98055762

IUPAC2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione
SMILESCC1(C23C[C@H]4C[C@@H](CC(N5C(=O)c6ccccc6C5=O)(C4)C2)C3)CC1
InChIInChI=1S/C22H25NO2/c1-20(6-7-20)21-9-14-8-15(10-21)12-22(11-14,13-21)23-18(24)16-4-2-3-5-17(16)19(23)25/h2-5,14-15H,6-13H2,1H3/t14-,15-,21?,22?/m1/s1
InChIKeyGZLUEKJPEODFLD-ZNAOMFPMSA-N
MW335.45 g/mol
LogP4.42
Rot. Bonds2

About 2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione

2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione (PubChem CID 98055762) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione
PubChem CID98055762
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione
SMILESCC1(C23C[C@H]4C[C@@H](CC(N5C(=O)c6ccccc6C5=O)(C4)C2)C3)CC1
InChIInChI=1S/C22H25NO2/c1-20(6-7-20)21-9-14-8-15(10-21)12-22(11-14,13-21)23-18(24)16-4-2-3-5-17(16)19(23)25/h2-5,14-15H,6-13H2,1H3/t14-,15-,21?,22?/m1/s1
InChIKeyGZLUEKJPEODFLD-ZNAOMFPMSA-N
XLogP4.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione (CID 98055762) is 2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione is CC1(C23C[C@H]4C[C@@H](CC(N5C(=O)c6ccccc6C5=O)(C4)C2)C3)CC1.
What is the InChIKey of 2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione?
The InChIKey is GZLUEKJPEODFLD-ZNAOMFPMSA-N. The full InChI is InChI=1S/C22H25NO2/c1-20(6-7-20)21-9-14-8-15(10-21)12-22(11-14,13-21)23-18(24)16-4-2-3-5-17(16)19(23)25/h2-5,14-15H,6-13H2,1H3/t14-,15-,21?,22?/m1/s1.
What are the key properties of 2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione?
2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione has a molecular weight of 335.45 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,7R)-3-(1-methylcyclopropyl)-1-adamantyl]isoindole-1,3-dione is sourced from PubChem (CID 98055762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).