2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one

C23H39NO2 — CID 159188345

IUPAC2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one
SMILESCC(CC(=O)CCC(C)(C)N1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H39NO2/c1-17(23-14-18-11-19(15-23)13-20(12-18)16-23)10-21(25)4-5-22(2,3)24-6-8-26-9-7-24/h17-20H,4-16H2,1-3H3
InChIKeyKNTROVHKGXLABI-UHFFFAOYSA-N
MW361.57 g/mol
LogP4.69
Rot. Bonds7

About 2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one

2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one (PubChem CID 159188345) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one.

Molecular Properties

Compound Name2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one
PubChem CID159188345
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one
SMILESCC(CC(=O)CCC(C)(C)N1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H39NO2/c1-17(23-14-18-11-19(15-23)13-20(12-18)16-23)10-21(25)4-5-22(2,3)24-6-8-26-9-7-24/h17-20H,4-16H2,1-3H3
InChIKeyKNTROVHKGXLABI-UHFFFAOYSA-N
XLogP4.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one?
The IUPAC name of 2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one (CID 159188345) is 2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one.
What is the SMILES notation for 2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one?
The canonical SMILES for 2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one is CC(CC(=O)CCC(C)(C)N1CCOCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one?
The InChIKey is KNTROVHKGXLABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO2/c1-17(23-14-18-11-19(15-23)13-20(12-18)16-23)10-21(25)4-5-22(2,3)24-6-8-26-9-7-24/h17-20H,4-16H2,1-3H3.
What are the key properties of 2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one?
2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one has a molecular weight of 361.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-7-methyl-7-morpholin-4-yloctan-4-one is sourced from PubChem (CID 159188345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).