About N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide
N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide (PubChem CID 10818548) has the molecular formula C47H41N5O2
and a molecular weight of 707.88 g/mol. Its IUPAC name is N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide |
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| PubChem CID | 10818548 |
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| Molecular Formula | C47H41N5O2 |
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| Molecular Weight | 707.88 g/mol |
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| Exact Mass | 707.33 |
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| IUPAC Name | N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide |
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| SMILES | CN(CCCNC(=O)c1cccc2cc3cc(-c4ccccc4)ccc3nc12)CCCNC(=O)c1cccc2cc3cc(-c4ccccc4)ccc3nc12 |
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| InChI | InChI=1S/C47H41N5O2/c1-52(26-10-24-48-46(53)40-18-8-16-36-30-38-28-34(32-12-4-2-5-13-32)20-22-42(38)50-44(36)40)27-11-25-49-47(54)41-19-9-17-37-31-39-29-35(33-14-6-3-7-15-33)21-23-43(39)51-45(37)41/h2-9,12-23,28-31H,10-11,24-27H2,1H3,(H,48,53)(H,49,54) |
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| InChIKey | ZRELUWPEHVDELO-UHFFFAOYSA-N |
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| XLogP | 9.30 |
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| TPSA | 87.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 707.88 |
| LogP ≤ 5 | 9.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide?
The IUPAC name of N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide (CID 10818548) is N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide.
What is the SMILES notation for N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide?
The canonical SMILES for N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide is CN(CCCNC(=O)c1cccc2cc3cc(-c4ccccc4)ccc3nc12)CCCNC(=O)c1cccc2cc3cc(-c4ccccc4)ccc3nc12.
What is the InChIKey of N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide?
The InChIKey is ZRELUWPEHVDELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41N5O2/c1-52(26-10-24-48-46(53)40-18-8-16-36-30-38-28-34(32-12-4-2-5-13-32)20-22-42(38)50-44(36)40)27-11-25-49-47(54)41-19-9-17-37-31-39-29-35(33-14-6-3-7-15-33)21-23-43(39)51-45(37)41/h2-9,12-23,28-31H,10-11,24-27H2,1H3,(H,48,53)(H,49,54).
What are the key properties of N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide?
N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide has a molecular weight of 707.88 g/mol, XLogP of 9.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl-[3-[(7-phenylacridine-4-carbonyl)amino]propyl]amino]propyl]-7-phenylacridine-4-carboxamide is sourced from PubChem (CID 10818548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).