2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one

C21H28N2O — CID 141121622

IUPAC2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(NC34CC5CC(CC(C5)C3)C4)nc2C1
InChIInChI=1S/C21H28N2O/c1-20(2)11-17-16(18(24)12-20)3-4-19(22-17)23-21-8-13-5-14(9-21)7-15(6-13)10-21/h3-4,13-15H,5-12H2,1-2H3,(H,22,23)
InChIKeyDUCKIHWSCYCMAI-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.62
Rot. Bonds2

About 2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one

2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one (PubChem CID 141121622) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one.

Molecular Properties

Compound Name2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one
PubChem CID141121622
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one
SMILESCC1(C)CC(=O)c2ccc(NC34CC5CC(CC(C5)C3)C4)nc2C1
InChIInChI=1S/C21H28N2O/c1-20(2)11-17-16(18(24)12-20)3-4-19(22-17)23-21-8-13-5-14(9-21)7-15(6-13)10-21/h3-4,13-15H,5-12H2,1-2H3,(H,22,23)
InChIKeyDUCKIHWSCYCMAI-UHFFFAOYSA-N
XLogP4.62
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The IUPAC name of 2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one (CID 141121622) is 2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one.
What is the SMILES notation for 2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The canonical SMILES for 2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one is CC1(C)CC(=O)c2ccc(NC34CC5CC(CC(C5)C3)C4)nc2C1.
What is the InChIKey of 2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one?
The InChIKey is DUCKIHWSCYCMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-20(2)11-17-16(18(24)12-20)3-4-19(22-17)23-21-8-13-5-14(9-21)7-15(6-13)10-21/h3-4,13-15H,5-12H2,1-2H3,(H,22,23).
What are the key properties of 2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one?
2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one has a molecular weight of 324.47 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylamino)-7,7-dimethyl-6,8-dihydroquinolin-5-one is sourced from PubChem (CID 141121622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).