About 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole
1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole (PubChem CID 71539422) has the molecular formula C36H42N4O2
and a molecular weight of 562.76 g/mol. Its IUPAC name is 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole.
Molecular Properties
| Compound Name | 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole |
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| PubChem CID | 71539422 |
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| Molecular Formula | C36H42N4O2 |
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| Molecular Weight | 562.76 g/mol |
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| Exact Mass | 562.33 |
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| IUPAC Name | 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole |
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| SMILES | Cc1nccc2c3ccc(OC(C)C)cc3n(CCCCCCn3c4cc(OC(C)C)ccc4c4ccnc(C)c43)c12 |
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| InChI | InChI=1S/C36H42N4O2/c1-23(2)41-27-11-13-29-31-15-17-37-25(5)35(31)39(33(29)21-27)19-9-7-8-10-20-40-34-22-28(42-24(3)4)12-14-30(34)32-16-18-38-26(6)36(32)40/h11-18,21-24H,7-10,19-20H2,1-6H3 |
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| InChIKey | JUDIQOBYRMCKQX-UHFFFAOYSA-N |
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| XLogP | 9.14 |
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| TPSA | 54.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.76 |
| LogP ≤ 5 | 9.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole?
The IUPAC name of 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole (CID 71539422) is 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole is Cc1nccc2c3ccc(OC(C)C)cc3n(CCCCCCn3c4cc(OC(C)C)ccc4c4ccnc(C)c43)c12.
What is the InChIKey of 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole?
The InChIKey is JUDIQOBYRMCKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-23(2)41-27-11-13-29-31-15-17-37-25(5)35(31)39(33(29)21-27)19-9-7-8-10-20-40-34-22-28(42-24(3)4)12-14-30(34)32-16-18-38-26(6)36(32)40/h11-18,21-24H,7-10,19-20H2,1-6H3.
What are the key properties of 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole?
1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole has a molecular weight of 562.76 g/mol, XLogP of 9.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-9-[6-(1-methyl-7-propan-2-yloxypyrido[3,4-b]indol-9-yl)hexyl]-7-propan-2-yloxypyrido[3,4-b]indole is sourced from PubChem (CID 71539422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).