[4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride

C23H33Cl3N6O — CID 67665348

About [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride

[4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride (PubChem CID 67665348) has the molecular formula C23H33Cl3N6O and a molecular weight of 515.92 g/mol. Its IUPAC name is [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride.

Molecular Properties

• Compound Name: [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride
• PubChem CID: 67665348
• Molecular Formula: C23H33Cl3N6O
• Molecular Weight: 515.92 g/mol
• Exact Mass: 514.18
• IUPAC Name: [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride
• SMILES: CC1C=CC=C(CCNC2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)N1C.Cl.Cl.Cl
• InChI: InChI=1S/C23H30N6O.3ClH/c1-18-4-3-5-21(27(18)2)10-13-25-20-11-14-28(15-12-20)23(30)19-6-8-22(9-7-19)29-17-24-16-26-29;;;/h3-9,16-18,20,25H,10-15H2,1-2H3;3*1H
• InChIKey: LVLIKBXRPUQZNK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.92
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride?

The IUPAC name of [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride (CID 67665348) is [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride.

What is the SMILES notation for [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride?

The canonical SMILES for [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride is CC1C=CC=C(CCNC2CCN(C(=O)c3ccc(-n4cncn4)cc3)CC2)N1C.Cl.Cl.Cl.

What is the InChIKey of [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride?

The InChIKey is LVLIKBXRPUQZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O.3ClH/c1-18-4-3-5-21(27(18)2)10-13-25-20-11-14-28(15-12-20)23(30)19-6-8-22(9-7-19)29-17-24-16-26-29;;;/h3-9,16-18,20,25H,10-15H2,1-2H3;3*1H.

What are the key properties of [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride?

[4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride has a molecular weight of 515.92 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1,2-dimethyl-2H-pyridin-6-yl)ethylamino]piperidin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone;trihydrochloride is sourced from PubChem (CID 67665348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).