[4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate

C53H60N6O6 — CID 71599464

IUPAC[4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate
SMILESO=C(Oc1ccc(/C=C/c2cc(OC(=O)N3CCCN(Cc4ccccc4)CC3)cc(OC(=O)N3CCCN(Cc4ccccc4)CC3)c2)cc1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C53H60N6O6/c60-51(57-28-10-25-54(31-34-57)40-44-13-4-1-5-14-44)63-48-23-21-43(22-24-48)19-20-47-37-49(64-52(61)58-29-11-26-55(32-35-58)41-45-15-6-2-7-16-45)39-50(38-47)65-53(62)59-30-12-27-56(33-36-59)42-46-17-8-3-9-18-46/h1-9,13-24,37-39H,10-12,25-36,40-42H2/b20-19+
InChIKeyZISYMQVWLDDVRI-FMQUCBEESA-N
MW877.10 g/mol
LogP8.98
Rot. Bonds11

About [4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate

[4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate (PubChem CID 71599464) has the molecular formula C53H60N6O6 and a molecular weight of 877.10 g/mol. Its IUPAC name is [4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate
PubChem CID71599464
Molecular FormulaC53H60N6O6
Molecular Weight877.10 g/mol
Exact Mass876.46
IUPAC Name[4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate
SMILESO=C(Oc1ccc(/C=C/c2cc(OC(=O)N3CCCN(Cc4ccccc4)CC3)cc(OC(=O)N3CCCN(Cc4ccccc4)CC3)c2)cc1)N1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C53H60N6O6/c60-51(57-28-10-25-54(31-34-57)40-44-13-4-1-5-14-44)63-48-23-21-43(22-24-48)19-20-47-37-49(64-52(61)58-29-11-26-55(32-35-58)41-45-15-6-2-7-16-45)39-50(38-47)65-53(62)59-30-12-27-56(33-36-59)42-46-17-8-3-9-18-46/h1-9,13-24,37-39H,10-12,25-36,40-42H2/b20-19+
InChIKeyZISYMQVWLDDVRI-FMQUCBEESA-N
XLogP8.98
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.10
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate?
The IUPAC name of [4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate (CID 71599464) is [4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for [4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for [4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate is O=C(Oc1ccc(/C=C/c2cc(OC(=O)N3CCCN(Cc4ccccc4)CC3)cc(OC(=O)N3CCCN(Cc4ccccc4)CC3)c2)cc1)N1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of [4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate?
The InChIKey is ZISYMQVWLDDVRI-FMQUCBEESA-N. The full InChI is InChI=1S/C53H60N6O6/c60-51(57-28-10-25-54(31-34-57)40-44-13-4-1-5-14-44)63-48-23-21-43(22-24-48)19-20-47-37-49(64-52(61)58-29-11-26-55(32-35-58)41-45-15-6-2-7-16-45)39-50(38-47)65-53(62)59-30-12-27-56(33-36-59)42-46-17-8-3-9-18-46/h1-9,13-24,37-39H,10-12,25-36,40-42H2/b20-19+.
What are the key properties of [4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate?
[4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate has a molecular weight of 877.10 g/mol, XLogP of 8.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[3,5-bis[(4-benzyl-1,4-diazepane-1-carbonyl)oxy]phenyl]ethenyl]phenyl] 4-benzyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 71599464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).