[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride

C25H31Cl3N2O — CID 54607543

IUPAC[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride
SMILESCl.OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1
InChIInChI=1S/C25H30Cl2N2O.ClH/c26-17-8-18-19(24(30)21-3-1-2-4-28-21)10-22(29-23(18)20(27)9-17)25-11-14-5-15(12-25)7-16(6-14)13-25;/h8-10,14-16,21,24,28,30H,1-7,11-13H2;1H
InChIKeyJQALIVSYOXLOBE-UHFFFAOYSA-N
MW481.90 g/mol
LogP6.61
Rot. Bonds3

About [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride

[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride (PubChem CID 54607543) has the molecular formula C25H31Cl3N2O and a molecular weight of 481.90 g/mol. Its IUPAC name is [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride.

Molecular Properties

Compound Name[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride
PubChem CID54607543
Molecular FormulaC25H31Cl3N2O
Molecular Weight481.90 g/mol
Exact Mass480.15
IUPAC Name[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride
SMILESCl.OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1
InChIInChI=1S/C25H30Cl2N2O.ClH/c26-17-8-18-19(24(30)21-3-1-2-4-28-21)10-22(29-23(18)20(27)9-17)25-11-14-5-15(12-25)7-16(6-14)13-25;/h8-10,14-16,21,24,28,30H,1-7,11-13H2;1H
InChIKeyJQALIVSYOXLOBE-UHFFFAOYSA-N
XLogP6.61
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.90
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride?
The IUPAC name of [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride (CID 54607543) is [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride.
What is the SMILES notation for [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride?
The canonical SMILES for [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride is Cl.OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1.
What is the InChIKey of [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride?
The InChIKey is JQALIVSYOXLOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O.ClH/c26-17-8-18-19(24(30)21-3-1-2-4-28-21)10-22(29-23(18)20(27)9-17)25-11-14-5-15(12-25)7-16(6-14)13-25;/h8-10,14-16,21,24,28,30H,1-7,11-13H2;1H.
What are the key properties of [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride?
[2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride has a molecular weight of 481.90 g/mol, XLogP of 6.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-6,8-dichloroquinolin-4-yl]-piperidin-2-ylmethanol;hydrochloride is sourced from PubChem (CID 54607543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).