About tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 66650608) has the molecular formula C31H37ClF3N5O5
and a molecular weight of 652.11 g/mol. Its IUPAC name is tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 66650608 |
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| Molecular Formula | C31H37ClF3N5O5 |
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| Molecular Weight | 652.11 g/mol |
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| Exact Mass | 651.24 |
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| IUPAC Name | tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate |
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| SMILES | C=CCCCCN(C)C(=O)C1CC(Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C31H37ClF3N5O5/c1-7-8-9-10-14-38(5)28(41)21-16-19(18-39(21)29(42)45-30(2,3)4)44-23-17-25(40-15-13-24(37-40)31(33,34)35)36-27-20(23)11-12-22(43-6)26(27)32/h7,11-13,15,17,19,21H,1,8-10,14,16,18H2,2-6H3 |
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| InChIKey | KBKJTWJNCQTHJU-UHFFFAOYSA-N |
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| XLogP | 6.67 |
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| TPSA | 99.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 652.11 |
| LogP ≤ 5 | 6.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate (CID 66650608) is tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is C=CCCCCN(C)C(=O)C1CC(Oc2cc(-n3ccc(C(F)(F)F)n3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KBKJTWJNCQTHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClF3N5O5/c1-7-8-9-10-14-38(5)28(41)21-16-19(18-39(21)29(42)45-30(2,3)4)44-23-17-25(40-15-13-24(37-40)31(33,34)35)36-27-20(23)11-12-22(43-6)26(27)32/h7,11-13,15,17,19,21H,1,8-10,14,16,18H2,2-6H3.
What are the key properties of tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 652.11 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-chloro-7-methoxy-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-4-yl]oxy-2-[hex-5-enyl(methyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66650608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).