bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride

C38H54Cl4N8O7 — CID 69288704

IUPACbis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride
SMILESCOCCCN1CCC(c2noc(-c3cc(Cl)c(N)c4c3OCC4)n2)CC1.COCCCN1CCC(c2noc(-c3cc(Cl)c(N)c4c3OCC4)n2)CC1.Cl.Cl.O
InChIInChI=1S/2C19H25ClN4O3.2ClH.H2O/c2*1-25-9-2-6-24-7-3-12(4-8-24)18-22-19(27-23-18)14-11-15(20)16(21)13-5-10-26-17(13)14;;;/h2*11-12H,2-10,21H2,1H3;2*1H;1H2
InChIKeyMIPVOGLDQRTBRT-UHFFFAOYSA-N
MW876.71 g/mol
LogP6.26
Rot. Bonds12

About bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride

bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride (PubChem CID 69288704) has the molecular formula C38H54Cl4N8O7 and a molecular weight of 876.71 g/mol. Its IUPAC name is bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride.

Molecular Properties

Compound Namebis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride
PubChem CID69288704
Molecular FormulaC38H54Cl4N8O7
Molecular Weight876.71 g/mol
Exact Mass874.29
IUPAC Namebis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride
SMILESCOCCCN1CCC(c2noc(-c3cc(Cl)c(N)c4c3OCC4)n2)CC1.COCCCN1CCC(c2noc(-c3cc(Cl)c(N)c4c3OCC4)n2)CC1.Cl.Cl.O
InChIInChI=1S/2C19H25ClN4O3.2ClH.H2O/c2*1-25-9-2-6-24-7-3-12(4-8-24)18-22-19(27-23-18)14-11-15(20)16(21)13-5-10-26-17(13)14;;;/h2*11-12H,2-10,21H2,1H3;2*1H;1H2
InChIKeyMIPVOGLDQRTBRT-UHFFFAOYSA-N
XLogP6.26
TPSA204.78 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.71
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride?
The IUPAC name of bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride (CID 69288704) is bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride.
What is the SMILES notation for bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride?
The canonical SMILES for bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride is COCCCN1CCC(c2noc(-c3cc(Cl)c(N)c4c3OCC4)n2)CC1.COCCCN1CCC(c2noc(-c3cc(Cl)c(N)c4c3OCC4)n2)CC1.Cl.Cl.O.
What is the InChIKey of bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride?
The InChIKey is MIPVOGLDQRTBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H25ClN4O3.2ClH.H2O/c2*1-25-9-2-6-24-7-3-12(4-8-24)18-22-19(27-23-18)14-11-15(20)16(21)13-5-10-26-17(13)14;;;/h2*11-12H,2-10,21H2,1H3;2*1H;1H2.
What are the key properties of bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride?
bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride has a molecular weight of 876.71 g/mol, XLogP of 6.26, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-chloro-7-[3-[1-(3-methoxypropyl)piperidin-4-yl]-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1-benzofuran-4-amine);hydrate;dihydrochloride is sourced from PubChem (CID 69288704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).