About N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine (PubChem CID 89447143) has the molecular formula C32H41N7O2
and a molecular weight of 555.73 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine.
Molecular Properties
| Compound Name | N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine |
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| PubChem CID | 89447143 |
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| Molecular Formula | C32H41N7O2 |
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| Molecular Weight | 555.73 g/mol |
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| Exact Mass | 555.33 |
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| IUPAC Name | N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine |
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| SMILES | COc1cc(OC)cc(N(CCCN2CCC(N3CCCCC3)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 |
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| InChI | InChI=1S/C32H41N7O2/c1-36-22-24(20-34-36)32-21-33-30-9-8-25(18-31(30)35-32)39(27-16-28(40-2)19-29(17-27)41-3)14-7-11-37-15-10-26(23-37)38-12-5-4-6-13-38/h8-9,16-22,26H,4-7,10-15,23H2,1-3H3 |
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| InChIKey | YOPGGAOPPHWDEP-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 71.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.73 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine (CID 89447143) is N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine is COc1cc(OC)cc(N(CCCN2CCC(N3CCCCC3)C2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine?
The InChIKey is YOPGGAOPPHWDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O2/c1-36-22-24(20-34-36)32-21-33-30-9-8-25(18-31(30)35-32)39(27-16-28(40-2)19-29(17-27)41-3)14-7-11-37-15-10-26(23-37)38-12-5-4-6-13-38/h8-9,16-22,26H,4-7,10-15,23H2,1-3H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine?
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine has a molecular weight of 555.73 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[3-(3-piperidin-1-ylpyrrolidin-1-yl)propyl]quinoxalin-6-amine is sourced from PubChem (CID 89447143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).