About 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide
5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (PubChem CID 118115206) has the molecular formula C32H39N7O4
and a molecular weight of 585.71 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide |
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| PubChem CID | 118115206 |
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| Molecular Formula | C32H39N7O4 |
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| Molecular Weight | 585.71 g/mol |
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| Exact Mass | 585.31 |
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| IUPAC Name | 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide |
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| SMILES | CCC(=O)N1CCC(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(OC)cc5)C4)cnc3C(N)=O)cc2)CC1 |
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| InChI | InChI=1S/C32H39N7O4/c1-3-28(40)38-17-14-22(15-18-38)21-6-10-24(11-7-21)35-31-29(30(33)41)34-19-27(37-31)39-16-4-5-25(20-39)36-32(42)23-8-12-26(43-2)13-9-23/h6-13,19,22,25H,3-5,14-18,20H2,1-2H3,(H2,33,41)(H,35,37)(H,36,42)/t25-/m1/s1 |
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| InChIKey | YNNZGTRUXVUAFP-RUZDIDTESA-N |
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| XLogP | 3.84 |
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| TPSA | 142.78 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 585.71 |
| LogP ≤ 5 | 3.84 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide (CID 118115206) is 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is CCC(=O)N1CCC(c2ccc(Nc3nc(N4CCC[C@@H](NC(=O)c5ccc(OC)cc5)C4)cnc3C(N)=O)cc2)CC1.
What is the InChIKey of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
The InChIKey is YNNZGTRUXVUAFP-RUZDIDTESA-N. The full InChI is InChI=1S/C32H39N7O4/c1-3-28(40)38-17-14-22(15-18-38)21-6-10-24(11-7-21)35-31-29(30(33)41)34-19-27(37-31)39-16-4-5-25(20-39)36-32(42)23-8-12-26(43-2)13-9-23/h6-13,19,22,25H,3-5,14-18,20H2,1-2H3,(H2,33,41)(H,35,37)(H,36,42)/t25-/m1/s1.
What are the key properties of 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide?
5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 585.71 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]-3-[4-(1-propanoylpiperidin-4-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118115206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).