About 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (PubChem CID 59376200) has the molecular formula C30H37N7O4
and a molecular weight of 559.67 g/mol. Its IUPAC name is 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide |
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| PubChem CID | 59376200 |
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| Molecular Formula | C30H37N7O4 |
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| Molecular Weight | 559.67 g/mol |
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| Exact Mass | 559.29 |
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| IUPAC Name | 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide |
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| SMILES | Cc1[nH]c2ccccc2c1CCn1ccn(CC2CCN(c3ncc(C(=O)NOC4CCCCO4)cn3)CC2)c1=O |
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| InChI | InChI=1S/C30H37N7O4/c1-21-24(25-6-2-3-7-26(25)33-21)11-14-36-15-16-37(30(36)39)20-22-9-12-35(13-10-22)29-31-18-23(19-32-29)28(38)34-41-27-8-4-5-17-40-27/h2-3,6-7,15-16,18-19,22,27,33H,4-5,8-14,17,20H2,1H3,(H,34,38) |
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| InChIKey | UQVGPZFWZVKFGQ-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 119.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 | 559.67 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (CID 59376200) is 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is Cc1[nH]c2ccccc2c1CCn1ccn(CC2CCN(c3ncc(C(=O)NOC4CCCCO4)cn3)CC2)c1=O.
What is the InChIKey of 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The InChIKey is UQVGPZFWZVKFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-21-24(25-6-2-3-7-26(25)33-21)11-14-36-15-16-37(30(36)39)20-22-9-12-35(13-10-22)29-31-18-23(19-32-29)28(38)34-41-27-8-4-5-17-40-27/h2-3,6-7,15-16,18-19,22,27,33H,4-5,8-14,17,20H2,1H3,(H,34,38).
What are the key properties of 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2-(2-methyl-1H-indol-3-yl)ethyl]-2-oxoimidazol-1-yl]methyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 59376200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).