bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride

C40H54Cl4N8O5 — CID 16721173

IUPACbis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride
SMILESCC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.CC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C20H24N4O2.4ClH.H2O/c2*1-16(25)17-5-7-18(8-6-17)22-20(26)9-11-23-12-14-24(15-13-23)19-4-2-3-10-21-19;;;;;/h2*2-8,10H,9,11-15H2,1H3,(H,22,26);4*1H;1H2
InChIKeyQVLOTYXAYCDFTN-UHFFFAOYSA-N
MW868.74 g/mol
LogP5.73
Rot. Bonds12

About bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride

bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride (PubChem CID 16721173) has the molecular formula C40H54Cl4N8O5 and a molecular weight of 868.74 g/mol. Its IUPAC name is bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride
PubChem CID16721173
Molecular FormulaC40H54Cl4N8O5
Molecular Weight868.74 g/mol
Exact Mass866.30
IUPAC Namebis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride
SMILESCC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.CC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C20H24N4O2.4ClH.H2O/c2*1-16(25)17-5-7-18(8-6-17)22-20(26)9-11-23-12-14-24(15-13-23)19-4-2-3-10-21-19;;;;;/h2*2-8,10H,9,11-15H2,1H3,(H,22,26);4*1H;1H2
InChIKeyQVLOTYXAYCDFTN-UHFFFAOYSA-N
XLogP5.73
TPSA162.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.74
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride?
The IUPAC name of bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride (CID 16721173) is bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride?
The canonical SMILES for bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride is CC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.CC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccn3)CC2)cc1.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride?
The InChIKey is QVLOTYXAYCDFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N4O2.4ClH.H2O/c2*1-16(25)17-5-7-18(8-6-17)22-20(26)9-11-23-12-14-24(15-13-23)19-4-2-3-10-21-19;;;;;/h2*2-8,10H,9,11-15H2,1H3,(H,22,26);4*1H;1H2.
What are the key properties of bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride?
bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride has a molecular weight of 868.74 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(4-acetylphenyl)-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide);hydrate;tetrahydrochloride is sourced from PubChem (CID 16721173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).