bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride

C38H60Cl4N10O9 — CID 24842229

IUPACbis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.O.O.O.O.O
InChIInChI=1S/2C19H23N5O2.4ClH.5H2O/c2*20-19(26)15-4-6-16(7-5-15)22-18(25)8-10-23-11-13-24(14-12-23)17-3-1-2-9-21-17;;;;;;;;;/h2*1-7,9H,8,10-14H2,(H2,20,26)(H,22,25);4*1H;5*1H2
InChIKeyXZUJEIIBAHVJOF-UHFFFAOYSA-N
MW942.77 g/mol
LogP0.23
Rot. Bonds12

About bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride

bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride (PubChem CID 24842229) has the molecular formula C38H60Cl4N10O9 and a molecular weight of 942.77 g/mol. Its IUPAC name is bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride
PubChem CID24842229
Molecular FormulaC38H60Cl4N10O9
Molecular Weight942.77 g/mol
Exact Mass940.33
IUPAC Namebis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.O.O.O.O.O
InChIInChI=1S/2C19H23N5O2.4ClH.5H2O/c2*20-19(26)15-4-6-16(7-5-15)22-18(25)8-10-23-11-13-24(14-12-23)17-3-1-2-9-21-17;;;;;;;;;/h2*1-7,9H,8,10-14H2,(H2,20,26)(H,22,25);4*1H;5*1H2
InChIKeyXZUJEIIBAHVJOF-UHFFFAOYSA-N
XLogP0.23
TPSA340.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500942.77
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride?
The IUPAC name of bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride (CID 24842229) is bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride.
What is the SMILES notation for bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride?
The canonical SMILES for bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride is Cl.Cl.Cl.Cl.NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.O.O.O.O.O.
What is the InChIKey of bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride?
The InChIKey is XZUJEIIBAHVJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H23N5O2.4ClH.5H2O/c2*20-19(26)15-4-6-16(7-5-15)22-18(25)8-10-23-11-13-24(14-12-23)17-3-1-2-9-21-17;;;;;;;;;/h2*1-7,9H,8,10-14H2,(H2,20,26)(H,22,25);4*1H;5*1H2.
What are the key properties of bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride?
bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride has a molecular weight of 942.77 g/mol, XLogP of 0.23, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoylamino]benzamide);pentahydrate;tetrahydrochloride is sourced from PubChem (CID 24842229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).