About 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol
4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (PubChem CID 151637427) has the molecular formula C42H39N3O2
and a molecular weight of 617.79 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.
Molecular Properties
| Compound Name | 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol |
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| PubChem CID | 151637427 |
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| Molecular Formula | C42H39N3O2 |
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| Molecular Weight | 617.79 g/mol |
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| Exact Mass | 617.30 |
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| IUPAC Name | 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol |
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| SMILES | COc1ncc(-c2ccc(C)c3cc4ccccc4nc23)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12 |
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| InChI | InChI=1S/C42H39N3O2/c1-28-21-22-34(40-35(28)25-31-16-9-11-20-38(31)44-40)32-26-36(41(47-4)43-27-32)39(30-14-6-5-7-15-30)42(46,23-24-45(2)3)37-19-12-17-29-13-8-10-18-33(29)37/h5-22,25-27,39,46H,23-24H2,1-4H3 |
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| InChIKey | QRUNBTGCZVUEBN-UHFFFAOYSA-N |
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| XLogP | 8.89 |
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| TPSA | 58.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 617.79 |
| LogP ≤ 5 | 8.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The IUPAC name of 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol (CID 151637427) is 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol.
What is the SMILES notation for 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The canonical SMILES for 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is COc1ncc(-c2ccc(C)c3cc4ccccc4nc23)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
The InChIKey is QRUNBTGCZVUEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O2/c1-28-21-22-34(40-35(28)25-31-16-9-11-20-38(31)44-40)32-26-36(41(47-4)43-27-32)39(30-14-6-5-7-15-30)42(46,23-24-45(2)3)37-19-12-17-29-13-8-10-18-33(29)37/h5-22,25-27,39,46H,23-24H2,1-4H3.
What are the key properties of 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol?
4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol has a molecular weight of 617.79 g/mol, XLogP of 8.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[2-methoxy-5-(1-methylacridin-4-yl)-3-pyridinyl]-2-naphthalen-1-yl-1-phenylbutan-2-ol is sourced from PubChem (CID 151637427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).