About 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile
3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile (PubChem CID 56599445) has the molecular formula C72H123N21
and a molecular weight of 1282.92 g/mol. Its IUPAC name is 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile.
Molecular Properties
| Compound Name | 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile |
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| PubChem CID | 56599445 |
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| Molecular Formula | C72H123N21 |
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| Molecular Weight | 1282.92 g/mol |
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| Exact Mass | 1282.03 |
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| IUPAC Name | 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile |
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| SMILES | N#CCCN(CCC#N)CCCN1CCN(CCCCN2CCN(Cc3cc(CN4CCN(CCCCN5CCN(CCCN(CCC#N)CCC#N)CC5)CC4)cc(CN4CCN(CCCCN5CCN(CCCN(CCC#N)CCC#N)CC5)CC4)c3)CC2)CC1 |
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| InChI | InChI=1S/C72H123N21/c73-16-7-28-79(29-8-17-74)34-13-37-88-46-40-82(41-47-88)22-1-4-25-85-52-58-91(59-53-85)67-70-64-71(68-92-60-54-86(55-61-92)26-5-2-23-83-42-48-89(49-43-83)38-14-35-80(30-9-18-75)31-10-19-76)66-72(65-70)69-93-62-56-87(57-63-93)27-6-3-24-84-44-50-90(51-45-84)39-15-36-81(32-11-20-77)33-12-21-78/h64-66H,1-15,22-63,67-69H2 |
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| InChIKey | FYCIYLHKGAJCIP-UHFFFAOYSA-N |
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| XLogP | 4.79 |
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| TPSA | 191.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 45 |
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| Heavy Atoms | 93 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1282.92 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile (CID 56599445) is 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile is N#CCCN(CCC#N)CCCN1CCN(CCCCN2CCN(Cc3cc(CN4CCN(CCCCN5CCN(CCCN(CCC#N)CCC#N)CC5)CC4)cc(CN4CCN(CCCCN5CCN(CCCN(CCC#N)CCC#N)CC5)CC4)c3)CC2)CC1.
What is the InChIKey of 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is FYCIYLHKGAJCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H123N21/c73-16-7-28-79(29-8-17-74)34-13-37-88-46-40-82(41-47-88)22-1-4-25-85-52-58-91(59-53-85)67-70-64-71(68-92-60-54-86(55-61-92)26-5-2-23-83-42-48-89(49-43-83)38-14-35-80(30-9-18-75)31-10-19-76)66-72(65-70)69-93-62-56-87(57-63-93)27-6-3-24-84-44-50-90(51-45-84)39-15-36-81(32-11-20-77)33-12-21-78/h64-66H,1-15,22-63,67-69H2.
What are the key properties of 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile?
3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 1282.92 g/mol, XLogP of 4.79, 45 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[4-[4-[[3,5-bis[[4-[4-[4-[3-[bis(2-cyanoethyl)amino]propyl]piperazin-1-yl]butyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]butyl]piperazin-1-yl]propyl-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 56599445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).