About [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone (PubChem CID 87888655) has the molecular formula C31H36BrClN4O2
and a molecular weight of 612.01 g/mol. Its IUPAC name is [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone.
Molecular Properties
| Compound Name | [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone |
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| PubChem CID | 87888655 |
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| Molecular Formula | C31H36BrClN4O2 |
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| Molecular Weight | 612.01 g/mol |
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| Exact Mass | 610.17 |
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| IUPAC Name | [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone |
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| SMILES | CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4cc(C)c(Cl)cc4n3)CC2)CC1 |
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| InChI | InChI=1S/C31H36BrClN4O2/c1-4-39-35-29(22-5-8-25(32)9-6-22)23-11-15-37(16-12-23)31(3)13-17-36(18-14-31)30(38)27-10-7-24-19-21(2)26(33)20-28(24)34-27/h5-10,19-20,23H,4,11-18H2,1-3H3/b35-29- |
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| InChIKey | CHIBQCCTTNKFKR-MJPNWULPSA-N |
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| XLogP | 7.11 |
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| TPSA | 58.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.01 |
| LogP ≤ 5 | 7.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone?
The IUPAC name of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone (CID 87888655) is [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone.
What is the SMILES notation for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone?
The canonical SMILES for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone is CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4cc(C)c(Cl)cc4n3)CC2)CC1.
What is the InChIKey of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone?
The InChIKey is CHIBQCCTTNKFKR-MJPNWULPSA-N. The full InChI is InChI=1S/C31H36BrClN4O2/c1-4-39-35-29(22-5-8-25(32)9-6-22)23-11-15-37(16-12-23)31(3)13-17-36(18-14-31)30(38)27-10-7-24-19-21(2)26(33)20-28(24)34-27/h5-10,19-20,23H,4,11-18H2,1-3H3/b35-29-.
What are the key properties of [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone?
[4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone has a molecular weight of 612.01 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(7-chloro-6-methylquinolin-2-yl)methanone is sourced from PubChem (CID 87888655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).