3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone

C20H31NO — CID 42921995

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone
SMILESO=C(N1CCC2CCCCC2C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31NO/c22-19(21-6-5-17-3-1-2-4-18(17)13-21)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-18H,1-13H2
InChIKeyXRLSYGXRAVSIMK-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.24
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone (PubChem CID 42921995) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone
PubChem CID42921995
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone
SMILESO=C(N1CCC2CCCCC2C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H31NO/c22-19(21-6-5-17-3-1-2-4-18(17)13-21)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-18H,1-13H2
InChIKeyXRLSYGXRAVSIMK-UHFFFAOYSA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone (CID 42921995) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone is O=C(N1CCC2CCCCC2C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone?
The InChIKey is XRLSYGXRAVSIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c22-19(21-6-5-17-3-1-2-4-18(17)13-21)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-18H,1-13H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone has a molecular weight of 301.47 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(1-adamantyl)methanone is sourced from PubChem (CID 42921995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).