2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
C60H87Cl2F3N6O19S — CID 139267926
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
SMILESNNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C60H87Cl2F3N6O19S/c61-50-6-1-47(2-7-50)58(48-3-8-51(62)9-4-48)49-5-10-54-53(45-49)55(68-52-11-15-71(16-12-52)91(74,75)60(63,64)65)46-57(69-54)89-43-41-87-39-40-88-42-44-90-59(73)67-14-18-77-20-22-79-24-26-81-28-30-83-32-34-85-36-38-86-37-35-84-33-31-82-29-27-80-25-23-78-21-19-76-17-13-56(72)70-66/h1-10,45-46,52,58H,11-44,66H2,(H,67,73)(H,68,69)(H,70,72)
InChIKeyDESFRLKFYUOJBN-UHFFFAOYSA-N
MW1356.35 g/mol
LogP6.15
Rot. Bonds52
About 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 139267926) has the molecular formula C60H87Cl2F3N6O19S and a molecular weight of 1356.35 g/mol. Its IUPAC name is 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
Molecular Properties
| Compound Name | 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
|---|---|
| PubChem CID | 139267926 |
| Molecular Formula | C60H87Cl2F3N6O19S |
| Molecular Weight | 1356.35 g/mol |
| Exact Mass | 1354.51 |
| IUPAC Name | 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate |
| SMILES | NNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1 |
| InChI | InChI=1S/C60H87Cl2F3N6O19S/c61-50-6-1-47(2-7-50)58(48-3-8-51(62)9-4-48)49-5-10-54-53(45-49)55(68-52-11-15-71(16-12-52)91(74,75)60(63,64)65)46-57(69-54)89-43-41-87-39-40-88-42-44-90-59(73)67-14-18-77-20-22-79-24-26-81-28-30-83-32-34-85-36-38-86-37-35-84-33-31-82-29-27-80-25-23-78-21-19-76-17-13-56(72)70-66/h1-10,45-46,52,58H,11-44,66H2,(H,67,73)(H,68,69)(H,70,72) |
| InChIKey | DESFRLKFYUOJBN-UHFFFAOYSA-N |
| XLogP | 6.15 |
| TPSA | 284.97 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 91 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1356.35 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 139267926) is 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is NNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCCOCCOCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is DESFRLKFYUOJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H87Cl2F3N6O19S/c61-50-6-1-47(2-7-50)58(48-3-8-51(62)9-4-48)49-5-10-54-53(45-49)55(68-52-11-15-71(16-12-52)91(74,75)60(63,64)65)46-57(69-54)89-43-41-87-39-40-88-42-44-90-59(73)67-14-18-77-20-22-79-24-26-81-28-30-83-32-34-85-36-38-86-37-35-84-33-31-82-29-27-80-25-23-78-21-19-76-17-13-56(72)70-66/h1-10,45-46,52,58H,11-44,66H2,(H,67,73)(H,68,69)(H,70,72).
What are the key properties of 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?
2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1356.35 g/mol, XLogP of 6.15, 52 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxyethoxy]ethoxy]ethyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 139267926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139267926 — identifiers, structure, computed properties (public domain)
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