2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one

C20H25NO — CID 135334917

IUPAC2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one
SMILESCC(N1Cc2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO/c1-13(21-12-17-4-2-3-5-18(17)19(21)22)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,13-16H,6-12H2,1H3
InChIKeySQIIIEJSTZNZLF-UHFFFAOYSA-N
MW295.43 g/mol
LogP4.25
Rot. Bonds2

About 2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one

2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one (PubChem CID 135334917) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one
PubChem CID135334917
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC Name2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one
SMILESCC(N1Cc2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO/c1-13(21-12-17-4-2-3-5-18(17)19(21)22)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,13-16H,6-12H2,1H3
InChIKeySQIIIEJSTZNZLF-UHFFFAOYSA-N
XLogP4.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one (CID 135334917) is 2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one is CC(N1Cc2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one?
The InChIKey is SQIIIEJSTZNZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO/c1-13(21-12-17-4-2-3-5-18(17)19(21)22)20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,13-16H,6-12H2,1H3.
What are the key properties of 2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one?
2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one has a molecular weight of 295.43 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantyl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 135334917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).