About 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 11071685) has the molecular formula C30H37ClN6O2
and a molecular weight of 549.12 g/mol. Its IUPAC name is 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
Molecular Properties
| Compound Name | 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide |
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| PubChem CID | 11071685 |
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| Molecular Formula | C30H37ClN6O2 |
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| Molecular Weight | 549.12 g/mol |
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| Exact Mass | 548.27 |
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| IUPAC Name | 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide |
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| SMILES | [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCC(C(C)(C)C)CC3)c2=O)cc1 |
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| InChI | InChI=1S/C30H37ClN6O2/c1-30(2,3)22-13-15-23(16-14-22)35-28-29(39)37(25(26(31)36-28)20-7-5-4-6-8-20)18-24(38)34-17-19-9-11-21(12-10-19)27(32)33/h4-12,22-23H,13-18H2,1-3H3,(H3,32,33)(H,34,38)(H,35,36) |
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| InChIKey | DVYIULBOKDTDLP-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 125.89 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.12 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 11071685) is 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCC(C(C)(C)C)CC3)c2=O)cc1.
What is the InChIKey of 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is DVYIULBOKDTDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O2/c1-30(2,3)22-13-15-23(16-14-22)35-28-29(39)37(25(26(31)36-28)20-7-5-4-6-8-20)18-24(38)34-17-19-9-11-21(12-10-19)27(32)33/h4-12,22-23H,13-18H2,1-3H3,(H3,32,33)(H,34,38)(H,35,36).
What are the key properties of 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 549.12 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-tert-butylcyclohexyl)amino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 11071685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).