4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride

C27H35Cl3N4O2 — CID 3066617

IUPAC4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride
SMILESCc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)O)c(C)n1.Cl.Cl.Cl
InChIInChI=1S/C27H32N4O2.3ClH/c1-20-19-24(25(27(32)33)21(2)29-20)28-13-14-30-15-17-31(18-16-30)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23;;;/h3-12,19,26H,13-18H2,1-2H3,(H,28,29)(H,32,33);3*1H
InChIKeyBVKICHXWQLUQTM-UHFFFAOYSA-N
MW553.96 g/mol
LogP5.48
Rot. Bonds8

About 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride

4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride (PubChem CID 3066617) has the molecular formula C27H35Cl3N4O2 and a molecular weight of 553.96 g/mol. Its IUPAC name is 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride.

Molecular Properties

Compound Name4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride
PubChem CID3066617
Molecular FormulaC27H35Cl3N4O2
Molecular Weight553.96 g/mol
Exact Mass552.18
IUPAC Name4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride
SMILESCc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)O)c(C)n1.Cl.Cl.Cl
InChIInChI=1S/C27H32N4O2.3ClH/c1-20-19-24(25(27(32)33)21(2)29-20)28-13-14-30-15-17-31(18-16-30)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23;;;/h3-12,19,26H,13-18H2,1-2H3,(H,28,29)(H,32,33);3*1H
InChIKeyBVKICHXWQLUQTM-UHFFFAOYSA-N
XLogP5.48
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.96
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride?
The IUPAC name of 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride (CID 3066617) is 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride.
What is the SMILES notation for 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride?
The canonical SMILES for 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride is Cc1cc(NCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)O)c(C)n1.Cl.Cl.Cl.
What is the InChIKey of 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride?
The InChIKey is BVKICHXWQLUQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2.3ClH/c1-20-19-24(25(27(32)33)21(2)29-20)28-13-14-30-15-17-31(18-16-30)26(22-9-5-3-6-10-22)23-11-7-4-8-12-23;;;/h3-12,19,26H,13-18H2,1-2H3,(H,28,29)(H,32,33);3*1H.
What are the key properties of 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride?
4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride has a molecular weight of 553.96 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzhydrylpiperazin-1-yl)ethylamino]-2,6-dimethylpyridine-3-carboxylic acid;trihydrochloride is sourced from PubChem (CID 3066617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).