About 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide
3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 118115277) has the molecular formula C32H40N8O4
and a molecular weight of 600.72 g/mol. Its IUPAC name is 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.
Molecular Properties
| Compound Name | 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide |
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| PubChem CID | 118115277 |
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| Molecular Formula | C32H40N8O4 |
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| Molecular Weight | 600.72 g/mol |
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| Exact Mass | 600.32 |
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| IUPAC Name | 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide |
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| SMILES | COc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(C(=O)N(C)C)CC5)cc4)n3)C2)cc1 |
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| InChI | InChI=1S/C32H40N8O4/c1-38(2)32(43)39-17-14-22(15-18-39)21-6-10-24(11-7-21)35-30-28(29(33)41)34-19-27(37-30)40-16-4-5-25(20-40)36-31(42)23-8-12-26(44-3)13-9-23/h6-13,19,22,25H,4-5,14-18,20H2,1-3H3,(H2,33,41)(H,35,37)(H,36,42)/t25-/m1/s1 |
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| InChIKey | YQFIGYCAMFOXGF-RUZDIDTESA-N |
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| XLogP | 3.59 |
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| TPSA | 146.02 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 600.72 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide (CID 118115277) is 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is COc1ccc(C(=O)N[C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc(C5CCN(C(=O)N(C)C)CC5)cc4)n3)C2)cc1.
What is the InChIKey of 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is YQFIGYCAMFOXGF-RUZDIDTESA-N. The full InChI is InChI=1S/C32H40N8O4/c1-38(2)32(43)39-17-14-22(15-18-39)21-6-10-24(11-7-21)35-30-28(29(33)41)34-19-27(37-30)40-16-4-5-25(20-40)36-31(42)23-8-12-26(44-3)13-9-23/h6-13,19,22,25H,4-5,14-18,20H2,1-3H3,(H2,33,41)(H,35,37)(H,36,42)/t25-/m1/s1.
What are the key properties of 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide?
3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 600.72 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(dimethylcarbamoyl)piperidin-4-yl]anilino]-5-[(3R)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118115277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).