[6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate

C50H62N4O6 — CID 67129481

IUPAC[6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate
SMILESCCCCCc1ccc(N2CCN(c3ccc(C(=O)OC4COC5C(OC(=O)c6ccc(N7CCN(c8ccc(CCCCC)cc8)CC7)cc6)COC45)cc3)CC2)cc1
InChIInChI=1S/C50H62N4O6/c1-3-5-7-9-37-11-19-41(20-12-37)51-27-31-53(32-28-51)43-23-15-39(16-24-43)49(55)59-45-35-57-48-46(36-58-47(45)48)60-50(56)40-17-25-44(26-18-40)54-33-29-52(30-34-54)42-21-13-38(14-22-42)10-8-6-4-2/h11-26,45-48H,3-10,27-36H2,1-2H3
InChIKeyNWWWNAQYSBEUEH-UHFFFAOYSA-N
MW815.07 g/mol
LogP8.35
Rot. Bonds16

About [6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate

[6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate (PubChem CID 67129481) has the molecular formula C50H62N4O6 and a molecular weight of 815.07 g/mol. Its IUPAC name is [6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Name[6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate
PubChem CID67129481
Molecular FormulaC50H62N4O6
Molecular Weight815.07 g/mol
Exact Mass814.47
IUPAC Name[6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate
SMILESCCCCCc1ccc(N2CCN(c3ccc(C(=O)OC4COC5C(OC(=O)c6ccc(N7CCN(c8ccc(CCCCC)cc8)CC7)cc6)COC45)cc3)CC2)cc1
InChIInChI=1S/C50H62N4O6/c1-3-5-7-9-37-11-19-41(20-12-37)51-27-31-53(32-28-51)43-23-15-39(16-24-43)49(55)59-45-35-57-48-46(36-58-47(45)48)60-50(56)40-17-25-44(26-18-40)54-33-29-52(30-34-54)42-21-13-38(14-22-42)10-8-6-4-2/h11-26,45-48H,3-10,27-36H2,1-2H3
InChIKeyNWWWNAQYSBEUEH-UHFFFAOYSA-N
XLogP8.35
TPSA84.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.07
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,3aR,6S,6aS)-6-(4-hexylbenzoyl)oxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl] 4-hexylbenzoate;methane
CID 159422560
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl 4-butylbenzoate
CID 90731148
[6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate
CID 67129483
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;[(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-hexoxybenzoate;dichloromethane;4-hexoxybenzoic acid;methane
CID 160544734
[4-(4-butoxybenzoyl)oxyphenyl] 4-nonylbenzoate;1-O-butyl 4-O-[4-[4-[4-(4-methylpiperazin-1-yl)phenoxy]carbonylphenoxy]carbonylphenyl] butanedioate
CID 159912931
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(3S,3aS,6R,6aS)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 126970021
[(3R,6R)-6-(4-hydroxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 58232640
1-(4-pentylphenyl)pyrrolidine
CID 168512151
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
2-[4-(4-octylphenyl)piperazin-1-yl]acetic acid
CID 46199361

Frequently Asked Questions

What is the IUPAC name of [6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate?
The IUPAC name of [6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate (CID 67129481) is [6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for [6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate?
The canonical SMILES for [6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate is CCCCCc1ccc(N2CCN(c3ccc(C(=O)OC4COC5C(OC(=O)c6ccc(N7CCN(c8ccc(CCCCC)cc8)CC7)cc6)COC45)cc3)CC2)cc1.
What is the InChIKey of [6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate?
The InChIKey is NWWWNAQYSBEUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N4O6/c1-3-5-7-9-37-11-19-41(20-12-37)51-27-31-53(32-28-51)43-23-15-39(16-24-43)49(55)59-45-35-57-48-46(36-58-47(45)48)60-50(56)40-17-25-44(26-18-40)54-33-29-52(30-34-54)42-21-13-38(14-22-42)10-8-6-4-2/h11-26,45-48H,3-10,27-36H2,1-2H3.
What are the key properties of [6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate?
[6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate has a molecular weight of 815.07 g/mol, XLogP of 8.35, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[4-(4-pentylphenyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(4-pentylphenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 67129481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).