2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide

C28H35N3O2 — CID 69022173

IUPAC2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(CC1C2CC3CC(C2)CC1C3)Nc1cccc2c(=O)n(C3CN4CCC3CC4)ccc12
InChIInChI=1S/C28H35N3O2/c32-27(15-24-20-11-17-10-18(13-20)14-21(24)12-17)29-25-3-1-2-23-22(25)6-9-31(28(23)33)26-16-30-7-4-19(26)5-8-30/h1-3,6,9,17-21,24,26H,4-5,7-8,10-16H2,(H,29,32)
InChIKeyHVLZFDHYIVGZEY-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.67
Rot. Bonds4

About 2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide

2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 69022173) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID69022173
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(CC1C2CC3CC(C2)CC1C3)Nc1cccc2c(=O)n(C3CN4CCC3CC4)ccc12
InChIInChI=1S/C28H35N3O2/c32-27(15-24-20-11-17-10-18(13-20)14-21(24)12-17)29-25-3-1-2-23-22(25)6-9-31(28(23)33)26-16-30-7-4-19(26)5-8-30/h1-3,6,9,17-21,24,26H,4-5,7-8,10-16H2,(H,29,32)
InChIKeyHVLZFDHYIVGZEY-UHFFFAOYSA-N
XLogP4.67
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide (CID 69022173) is 2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide is O=C(CC1C2CC3CC(C2)CC1C3)Nc1cccc2c(=O)n(C3CN4CCC3CC4)ccc12.
What is the InChIKey of 2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is HVLZFDHYIVGZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c32-27(15-24-20-11-17-10-18(13-20)14-21(24)12-17)29-25-3-1-2-23-22(25)6-9-31(28(23)33)26-16-30-7-4-19(26)5-8-30/h1-3,6,9,17-21,24,26H,4-5,7-8,10-16H2,(H,29,32).
What are the key properties of 2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide?
2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 445.61 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-N-[2-(1-azabicyclo[2.2.2]octan-3-yl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 69022173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).