About N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide
N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 134130515) has the molecular formula C28H31N3O4
and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide.
Molecular Properties
| Compound Name | N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide |
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| PubChem CID | 134130515 |
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| Molecular Formula | C28H31N3O4 |
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| Molecular Weight | 473.57 g/mol |
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| Exact Mass | 473.23 |
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| IUPAC Name | N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide |
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| SMILES | COc1cc(C)ccc1-n1cc(C(=O)NCC(=O)NCCC2=CCCCC2)c2ccccc2c1=O |
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| InChI | InChI=1S/C28H31N3O4/c1-19-12-13-24(25(16-19)35-2)31-18-23(21-10-6-7-11-22(21)28(31)34)27(33)30-17-26(32)29-15-14-20-8-4-3-5-9-20/h6-8,10-13,16,18H,3-5,9,14-15,17H2,1-2H3,(H,29,32)(H,30,33) |
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| InChIKey | SBDDERWTUMTGNB-UHFFFAOYSA-N |
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| XLogP | 4.04 |
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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
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 473.57 |
| LogP ≤ 5 | 4.04 |
| 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 N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide (CID 134130515) is N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide is COc1cc(C)ccc1-n1cc(C(=O)NCC(=O)NCCC2=CCCCC2)c2ccccc2c1=O.
What is the InChIKey of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is SBDDERWTUMTGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-19-12-13-24(25(16-19)35-2)31-18-23(21-10-6-7-11-22(21)28(31)34)27(33)30-17-26(32)29-15-14-20-8-4-3-5-9-20/h6-8,10-13,16,18H,3-5,9,14-15,17H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide?
N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2-(2-methoxy-4-methylphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 134130515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).