About tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate (PubChem CID 176682478) has the molecular formula C35H42BrN3O3
and a molecular weight of 632.64 g/mol. Its IUPAC name is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate |
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| PubChem CID | 176682478 |
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| Molecular Formula | C35H42BrN3O3 |
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| Molecular Weight | 632.64 g/mol |
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| Exact Mass | 631.24 |
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| IUPAC Name | tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate |
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| SMILES | Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2N1CCCCC1 |
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| InChI | InChI=1S/C35H42BrN3O3/c1-23-29(26-21-25(36)13-14-27(26)37-30(23)24-11-7-5-8-12-24)31(40)38-35-17-15-34(16-18-35,32(41)42-33(2,3)4)22-28(35)39-19-9-6-10-20-39/h5,7-8,11-14,21,28H,6,9-10,15-20,22H2,1-4H3,(H,38,40) |
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| InChIKey | ZQSXLGLSBZGQMT-UHFFFAOYSA-N |
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| XLogP | 7.60 |
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| TPSA | 71.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.64 |
| LogP ≤ 5 | 7.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate (CID 176682478) is tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)OC(C)(C)C)(CC1)CC2N1CCCCC1.
What is the InChIKey of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is ZQSXLGLSBZGQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42BrN3O3/c1-23-29(26-21-25(36)13-14-27(26)37-30(23)24-11-7-5-8-12-24)31(40)38-35-17-15-34(16-18-35,32(41)42-33(2,3)4)22-28(35)39-19-9-6-10-20-39/h5,7-8,11-14,21,28H,6,9-10,15-20,22H2,1-4H3,(H,38,40).
What are the key properties of tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate?
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 632.64 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 176682478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).