About 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one
8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one (PubChem CID 164861365) has the molecular formula C40H45N3O5
and a molecular weight of 647.82 g/mol. Its IUPAC name is 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one.
Molecular Properties
| Compound Name | 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one |
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| PubChem CID | 164861365 |
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| Molecular Formula | C40H45N3O5 |
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| Molecular Weight | 647.82 g/mol |
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| Exact Mass | 647.34 |
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| IUPAC Name | 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one |
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| SMILES | COc1c(OCc2ccccc2)cc(OCc2ccccc2)c2c(=O)cc(-c3ccc(N(C)N(C)CCCN4CCCCC4)cc3)oc12 |
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| InChI | InChI=1S/C40H45N3O5/c1-41(22-13-25-43-23-11-6-12-24-43)42(2)33-20-18-32(19-21-33)35-26-34(44)38-36(46-28-30-14-7-4-8-15-30)27-37(39(45-3)40(38)48-35)47-29-31-16-9-5-10-17-31/h4-5,7-10,14-21,26-27H,6,11-13,22-25,28-29H2,1-3H3 |
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| InChIKey | AHZDARBVQHKAPI-UHFFFAOYSA-N |
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| XLogP | 7.79 |
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| TPSA | 67.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 647.82 |
| LogP ≤ 5 | 7.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one?
The IUPAC name of 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one (CID 164861365) is 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one.
What is the SMILES notation for 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one?
The canonical SMILES for 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one is COc1c(OCc2ccccc2)cc(OCc2ccccc2)c2c(=O)cc(-c3ccc(N(C)N(C)CCCN4CCCCC4)cc3)oc12.
What is the InChIKey of 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one?
The InChIKey is AHZDARBVQHKAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O5/c1-41(22-13-25-43-23-11-6-12-24-43)42(2)33-20-18-32(19-21-33)35-26-34(44)38-36(46-28-30-14-7-4-8-15-30)27-37(39(45-3)40(38)48-35)47-29-31-16-9-5-10-17-31/h4-5,7-10,14-21,26-27H,6,11-13,22-25,28-29H2,1-3H3.
What are the key properties of 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one?
8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one has a molecular weight of 647.82 g/mol, XLogP of 7.79, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one is sourced from PubChem (CID 164861365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).