[4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate

C76H76N4O5 — CID 87229130

About [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate

[4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate (PubChem CID 87229130) has the molecular formula C76H76N4O5 and a molecular weight of 1125.47 g/mol. Its IUPAC name is [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate.

Molecular Properties

• Compound Name: [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate
• PubChem CID: 87229130
• Molecular Formula: C76H76N4O5
• Molecular Weight: 1125.47 g/mol
• Exact Mass: 1124.58
• IUPAC Name: [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate
• SMILES: CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(N4CCN(c5cc6c7c(c8c(c6cc5OC)OC(c5ccccc5)(c5ccc(N6CCN(c9ccccc9)CC6)cc5)C=C8)C(C)(C)c5ccccc5-7)CC4)cc3)cc2)cc1
• InChI: InChI=1S/C76H76N4O5/c1-5-6-7-8-9-18-51-83-62-37-29-55(30-38-62)54-25-27-56(28-26-54)74(81)84-63-39-35-61(36-40-63)79-47-49-80(50-48-79)69-52-66-67(53-70(69)82-4)73-65(72-71(66)64-23-16-17-24-68(64)75(72,2)3)41-42-76(85-73,57-19-12-10-13-20-57)58-31-33-60(34-32-58)78-45-43-77(44-46-78)59-21-14-11-15-22-59/h10-17,19-42,52-53H,5-9,18,43-51H2,1-4H3
• InChIKey: JNLYNRZSUIEMTQ-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 66.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.47
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate?

The IUPAC name of [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate (CID 87229130) is [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate.

What is the SMILES notation for [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate?

The canonical SMILES for [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(N4CCN(c5cc6c7c(c8c(c6cc5OC)OC(c5ccccc5)(c5ccc(N6CCN(c9ccccc9)CC6)cc5)C=C8)C(C)(C)c5ccccc5-7)CC4)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate?

The InChIKey is JNLYNRZSUIEMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H76N4O5/c1-5-6-7-8-9-18-51-83-62-37-29-55(30-38-62)54-25-27-56(28-26-54)74(81)84-63-39-35-61(36-40-63)79-47-49-80(50-48-79)69-52-66-67(53-70(69)82-4)73-65(72-71(66)64-23-16-17-24-68(64)75(72,2)3)41-42-76(85-73,57-19-12-10-13-20-57)58-31-33-60(34-32-58)78-45-43-77(44-46-78)59-21-14-11-15-22-59/h10-17,19-42,52-53H,5-9,18,43-51H2,1-4H3.

What are the key properties of [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate?

[4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate has a molecular weight of 1125.47 g/mol, XLogP of 16.78, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[10-methoxy-21,21-dimethyl-5-phenyl-5-[4-(4-phenylpiperazin-1-yl)phenyl]-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]piperazin-1-yl]phenyl] 4-(4-octoxyphenyl)benzoate is sourced from PubChem (CID 87229130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).