2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

C29H34N4O2S — CID 123386151

IUPAC2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCN(C3=Nc4ccccc4Sc4ccccc43)CC1)CCCC2
InChIInChI=1S/C29H34N4O2S/c34-28-21-9-1-2-10-22(21)29(35)33(28)16-8-7-15-31-17-19-32(20-18-31)27-23-11-3-5-13-25(23)36-26-14-6-4-12-24(26)30-27/h3-6,11-14,34-35H,1-2,7-10,15-20H2
InChIKeyFDPLHTQEWBWTHB-UHFFFAOYSA-N
MW502.68 g/mol
LogP5.42
Rot. Bonds5

About 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (PubChem CID 123386151) has the molecular formula C29H34N4O2S and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
PubChem CID123386151
Molecular FormulaC29H34N4O2S
Molecular Weight502.68 g/mol
Exact Mass502.24
IUPAC Name2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1CCCCN1CCN(C3=Nc4ccccc4Sc4ccccc43)CC1)CCCC2
InChIInChI=1S/C29H34N4O2S/c34-28-21-9-1-2-10-22(21)29(35)33(28)16-8-7-15-31-17-19-32(20-18-31)27-23-11-3-5-13-25(23)36-26-14-6-4-12-24(26)30-27/h3-6,11-14,34-35H,1-2,7-10,15-20H2
InChIKeyFDPLHTQEWBWTHB-UHFFFAOYSA-N
XLogP5.42
TPSA64.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol
CID 125344076
1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,4-dimethylpiperidine-2,6-dione
CID 71151783
2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
CID 123466795
2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
CID 159057395
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methanamine;propane
CID 145486654
3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 71151787
1-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-3-methylpyrrolidine-2,5-dione
CID 71151705
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
CID 24748386
3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione
CID 71151764
1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
CID 44546073
3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 71151836
3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione
CID 71151935

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The IUPAC name of 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol (CID 123386151) is 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol.
What is the SMILES notation for 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The canonical SMILES for 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is Oc1c2c(c(O)n1CCCCN1CCN(C3=Nc4ccccc4Sc4ccccc43)CC1)CCCC2.
What is the InChIKey of 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
The InChIKey is FDPLHTQEWBWTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2S/c34-28-21-9-1-2-10-22(21)29(35)33(28)16-8-7-15-31-17-19-32(20-18-31)27-23-11-3-5-13-25(23)36-26-14-6-4-12-24(26)30-27/h3-6,11-14,34-35H,1-2,7-10,15-20H2.
What are the key properties of 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol?
2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol has a molecular weight of 502.68 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol is sourced from PubChem (CID 123386151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).