bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride

C44H62Cl4N4O5 — CID 70078613

IUPACbis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride
SMILESCOc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C22H28N2O2.4ClH.H2O/c2*1-25-20-8-6-19(7-9-20)24-15-13-23(14-16-24)12-10-22-21-5-3-2-4-18(21)11-17-26-22;;;;;/h2*2-9,22H,10-17H2,1H3;4*1H;1H2
InChIKeyATODVMPJYKGXBJ-UHFFFAOYSA-N
MW868.82 g/mol
LogP7.91
Rot. Bonds10

About bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride

bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride (PubChem CID 70078613) has the molecular formula C44H62Cl4N4O5 and a molecular weight of 868.82 g/mol. Its IUPAC name is bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride
PubChem CID70078613
Molecular FormulaC44H62Cl4N4O5
Molecular Weight868.82 g/mol
Exact Mass866.35
IUPAC Namebis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride
SMILESCOc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C22H28N2O2.4ClH.H2O/c2*1-25-20-8-6-19(7-9-20)24-15-13-23(14-16-24)12-10-22-21-5-3-2-4-18(21)11-17-26-22;;;;;/h2*2-9,22H,10-17H2,1H3;4*1H;1H2
InChIKeyATODVMPJYKGXBJ-UHFFFAOYSA-N
XLogP7.91
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.82
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride?
The IUPAC name of bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride (CID 70078613) is bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride is COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.COc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride?
The InChIKey is ATODVMPJYKGXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H28N2O2.4ClH.H2O/c2*1-25-20-8-6-19(7-9-20)24-15-13-23(14-16-24)12-10-22-21-5-3-2-4-18(21)11-17-26-22;;;;;/h2*2-9,22H,10-17H2,1H3;4*1H;1H2.
What are the key properties of bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride?
bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride has a molecular weight of 868.82 g/mol, XLogP of 7.91, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine);hydrate;tetrahydrochloride is sourced from PubChem (CID 70078613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).