About N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide
N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide (PubChem CID 118463820) has the molecular formula C31H37N7O3
and a molecular weight of 555.68 g/mol. Its IUPAC name is N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide.
Molecular Properties
| Compound Name | N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide |
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| PubChem CID | 118463820 |
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| Molecular Formula | C31H37N7O3 |
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| Molecular Weight | 555.68 g/mol |
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| Exact Mass | 555.30 |
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| IUPAC Name | N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide |
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| SMILES | COc1cccc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2N2CCC(N3CCOCC3)CC2)c1 |
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| InChI | InChI=1S/C31H37N7O3/c1-40-25-5-2-4-22(20-25)29-30(38-14-9-24(10-15-38)37-16-18-41-19-17-37)36-26-8-7-23(21-27(26)35-29)31(39)34-11-3-6-28-32-12-13-33-28/h2,4-5,7-8,12-13,20-21,24H,3,6,9-11,14-19H2,1H3,(H,32,33)(H,34,39) |
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| InChIKey | OPSWLCJPTJHAFD-UHFFFAOYSA-N |
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| XLogP | 3.69 |
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| TPSA | 108.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.68 |
| LogP ≤ 5 | 3.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide?
The IUPAC name of N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide (CID 118463820) is N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide.
What is the SMILES notation for N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide?
The canonical SMILES for N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide is COc1cccc(-c2nc3cc(C(=O)NCCCc4ncc[nH]4)ccc3nc2N2CCC(N3CCOCC3)CC2)c1.
What is the InChIKey of N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide?
The InChIKey is OPSWLCJPTJHAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3/c1-40-25-5-2-4-22(20-25)29-30(38-14-9-24(10-15-38)37-16-18-41-19-17-37)36-26-8-7-23(21-27(26)35-29)31(39)34-11-3-6-28-32-12-13-33-28/h2,4-5,7-8,12-13,20-21,24H,3,6,9-11,14-19H2,1H3,(H,32,33)(H,34,39).
What are the key properties of N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide?
N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide has a molecular weight of 555.68 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-2-yl)propyl]-3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118463820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).