2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol

C27H28Cl2N2O — CID 565130

IUPAC2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol
SMILESOC(CNC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C27H28Cl2N2O/c28-20-9-22-21(11-24(19-4-2-1-3-5-19)31-26(22)23(29)10-20)25(32)15-30-27-12-16-6-17(13-27)8-18(7-16)14-27/h1-5,9-11,16-18,25,30,32H,6-8,12-15H2
InChIKeyGPNUAJNNFSSKCB-UHFFFAOYSA-N
MW467.44 g/mol
LogP6.80
Rot. Bonds5

About 2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol

2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol (PubChem CID 565130) has the molecular formula C27H28Cl2N2O and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol.

Molecular Properties

Compound Name2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol
PubChem CID565130
Molecular FormulaC27H28Cl2N2O
Molecular Weight467.44 g/mol
Exact Mass466.16
IUPAC Name2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol
SMILESOC(CNC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C27H28Cl2N2O/c28-20-9-22-21(11-24(19-4-2-1-3-5-19)31-26(22)23(29)10-20)25(32)15-30-27-12-16-6-17(13-27)8-18(7-16)14-27/h1-5,9-11,16-18,25,30,32H,6-8,12-15H2
InChIKeyGPNUAJNNFSSKCB-UHFFFAOYSA-N
XLogP6.80
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.44
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol?
The IUPAC name of 2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol (CID 565130) is 2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol.
What is the SMILES notation for 2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol?
The canonical SMILES for 2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol is OC(CNC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)nc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol?
The InChIKey is GPNUAJNNFSSKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O/c28-20-9-22-21(11-24(19-4-2-1-3-5-19)31-26(22)23(29)10-20)25(32)15-30-27-12-16-6-17(13-27)8-18(7-16)14-27/h1-5,9-11,16-18,25,30,32H,6-8,12-15H2.
What are the key properties of 2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol?
2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol has a molecular weight of 467.44 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylamino)-1-(6,8-dichloro-2-phenylquinolin-4-yl)ethanol is sourced from PubChem (CID 565130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).