[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-(oxan-2-yloxy)benzoate

C67H64N4O6 — CID 87352704

IUPAC[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-(oxan-2-yloxy)benzoate
SMILESCOc1cc2c3c(c4c(c2cc1N1CCN(c2ccc(OC(=O)c5ccc(OC6CCCCO6)cc5)cc2)CC1)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCN(c4ccccc4)CC2)cc1)O3
InChIInChI=1S/C67H64N4O6/c1-66(2)58-19-11-10-18-54(58)62-56-44-59(71-41-39-70(40-42-71)51-27-31-53(32-28-51)76-65(72)46-21-29-52(30-22-46)75-61-20-12-13-43-74-61)60(73-3)45-57(56)64-55(63(62)66)33-34-67(77-64,47-14-6-4-7-15-47)48-23-25-50(26-24-48)69-37-35-68(36-38-69)49-16-8-5-9-17-49/h4-11,14-19,21-34,44-45,61H,12-13,20,35-43H2,1-3H3
InChIKeyZPVRZAVVQRJVGM-UHFFFAOYSA-N
MW1021.27 g/mol
LogP13.28
Rot. Bonds11

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-(oxan-2-yloxy)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-(oxan-2-yloxy)benzoate (PubChem CID 87352704) has the molecular formula C67H64N4O6 and a molecular weight of 1021.27 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-(oxan-2-yloxy)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-(oxan-2-yloxy)benzoate
PubChem CID87352704
Molecular FormulaC67H64N4O6
Molecular Weight1021.27 g/mol
Exact Mass1020.48
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-(oxan-2-yloxy)benzoate
SMILESCOc1cc2c3c(c4c(c2cc1N1CCN(c2ccc(OC(=O)c5ccc(OC6CCCCO6)cc5)cc2)CC1)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCN(c4ccccc4)CC2)cc1)O3
InChIInChI=1S/C67H64N4O6/c1-66(2)58-19-11-10-18-54(58)62-56-44-59(71-41-39-70(40-42-71)51-27-31-53(32-28-51)76-65(72)46-21-29-52(30-22-46)75-61-20-12-13-43-74-61)60(73-3)45-57(56)64-55(63(62)66)33-34-67(77-64,47-14-6-4-7-15-47)48-23-25-50(26-24-48)69-37-35-68(36-38-69)49-16-8-5-9-17-49/h4-11,14-19,21-34,44-45,61H,12-13,20,35-43H2,1-3H3
InChIKeyZPVRZAVVQRJVGM-UHFFFAOYSA-N
XLogP13.28
TPSA76.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.27
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-(oxan-2-yloxy)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-(oxan-2-yloxy)benzoate (CID 87352704) 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-(oxan-2-yloxy)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-(oxan-2-yloxy)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-(oxan-2-yloxy)benzoate is COc1cc2c3c(c4c(c2cc1N1CCN(c2ccc(OC(=O)c5ccc(OC6CCCCO6)cc5)cc2)CC1)-c1ccccc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCN(c4ccccc4)CC2)cc1)O3.
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-(oxan-2-yloxy)benzoate?
The InChIKey is ZPVRZAVVQRJVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H64N4O6/c1-66(2)58-19-11-10-18-54(58)62-56-44-59(71-41-39-70(40-42-71)51-27-31-53(32-28-51)76-65(72)46-21-29-52(30-22-46)75-61-20-12-13-43-74-61)60(73-3)45-57(56)64-55(63(62)66)33-34-67(77-64,47-14-6-4-7-15-47)48-23-25-50(26-24-48)69-37-35-68(36-38-69)49-16-8-5-9-17-49/h4-11,14-19,21-34,44-45,61H,12-13,20,35-43H2,1-3H3.
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-(oxan-2-yloxy)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-(oxan-2-yloxy)benzoate has a molecular weight of 1021.27 g/mol, XLogP of 13.28, 11 rotatable bonds, 0 hydrogen bond donors, and 10 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-(oxan-2-yloxy)benzoate is sourced from PubChem (CID 87352704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).