About 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide
2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 134130896) has the molecular formula C27H28BrN3O4
and a molecular weight of 538.44 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide.
Molecular Properties
| Compound Name | 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide |
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| PubChem CID | 134130896 |
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| Molecular Formula | C27H28BrN3O4 |
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| Molecular Weight | 538.44 g/mol |
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| Exact Mass | 537.13 |
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| IUPAC Name | 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide |
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| SMILES | COc1cc(Br)ccc1-n1cc(C(=O)NCC(=O)NCCC2=CCCCC2)c2ccccc2c1=O |
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| InChI | InChI=1S/C27H28BrN3O4/c1-35-24-15-19(28)11-12-23(24)31-17-22(20-9-5-6-10-21(20)27(31)34)26(33)30-16-25(32)29-14-13-18-7-3-2-4-8-18/h5-7,9-12,15,17H,2-4,8,13-14,16H2,1H3,(H,29,32)(H,30,33) |
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| InChIKey | QPVGGFIAVOLOTE-UHFFFAOYSA-N |
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| XLogP | 4.50 |
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| TPSA | 89.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.44 |
| LogP ≤ 5 | 4.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide (CID 134130896) is 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide is COc1cc(Br)ccc1-n1cc(C(=O)NCC(=O)NCCC2=CCCCC2)c2ccccc2c1=O.
What is the InChIKey of 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is QPVGGFIAVOLOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O4/c1-35-24-15-19(28)11-12-23(24)31-17-22(20-9-5-6-10-21(20)27(31)34)26(33)30-16-25(32)29-14-13-18-7-3-2-4-8-18/h5-7,9-12,15,17H,2-4,8,13-14,16H2,1H3,(H,29,32)(H,30,33).
What are the key properties of 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide?
2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 538.44 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxyphenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 134130896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).