About 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide
9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide (PubChem CID 10556377) has the molecular formula C40H44N8O2
and a molecular weight of 668.85 g/mol. Its IUPAC name is 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide.
Molecular Properties
| Compound Name | 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide |
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| PubChem CID | 10556377 |
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| Molecular Formula | C40H44N8O2 |
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| Molecular Weight | 668.85 g/mol |
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| Exact Mass | 668.36 |
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| IUPAC Name | 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide |
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| SMILES | Cc1cccc2nc3cccc(C(=O)NCCCCN4CCN(CCCCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12 |
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| InChI | InChI=1S/C40H44N8O2/c1-27-11-7-15-31-35(27)45-37-29(13-9-17-33(37)43-31)39(49)41-19-3-5-21-47-23-25-48(26-24-47)22-6-4-20-42-40(50)30-14-10-18-34-38(30)46-36-28(2)12-8-16-32(36)44-34/h7-18H,3-6,19-26H2,1-2H3,(H,41,49)(H,42,50) |
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| InChIKey | BLJDSTMKMJSVJU-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 116.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 668.85 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide?
The IUPAC name of 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide (CID 10556377) is 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide.
What is the SMILES notation for 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide?
The canonical SMILES for 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide is Cc1cccc2nc3cccc(C(=O)NCCCCN4CCN(CCCCNC(=O)c5cccc6nc7cccc(C)c7nc56)CC4)c3nc12.
What is the InChIKey of 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide?
The InChIKey is BLJDSTMKMJSVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N8O2/c1-27-11-7-15-31-35(27)45-37-29(13-9-17-33(37)43-31)39(49)41-19-3-5-21-47-23-25-48(26-24-47)22-6-4-20-42-40(50)30-14-10-18-34-38(30)46-36-28(2)12-8-16-32(36)44-34/h7-18H,3-6,19-26H2,1-2H3,(H,41,49)(H,42,50).
What are the key properties of 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide?
9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide has a molecular weight of 668.85 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-[4-[4-[4-[(9-methylphenazine-1-carbonyl)amino]butyl]piperazin-1-yl]butyl]phenazine-1-carboxamide is sourced from PubChem (CID 10556377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).