About 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one
2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one (PubChem CID 46912518) has the molecular formula C32H44N4O4
and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one.
Molecular Properties
| Compound Name | 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one |
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| PubChem CID | 46912518 |
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| Molecular Formula | C32H44N4O4 |
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| Molecular Weight | 548.73 g/mol |
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| Exact Mass | 548.34 |
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| IUPAC Name | 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one |
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| SMILES | COc1cc(OC)c2c(=O)n(CCCN3CCCC3)c(-c3cc(C)c(OCCCN4CCCC4)c(C)c3)nc2c1 |
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| InChI | InChI=1S/C32H44N4O4/c1-23-19-25(20-24(2)30(23)40-18-10-16-35-13-7-8-14-35)31-33-27-21-26(38-3)22-28(39-4)29(27)32(37)36(31)17-9-15-34-11-5-6-12-34/h19-22H,5-18H2,1-4H3 |
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| InChIKey | AZSFZTWYHYCMEH-UHFFFAOYSA-N |
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| XLogP | 5.05 |
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| TPSA | 69.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.73 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one?
The IUPAC name of 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one (CID 46912518) is 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one.
What is the SMILES notation for 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one?
The canonical SMILES for 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one is COc1cc(OC)c2c(=O)n(CCCN3CCCC3)c(-c3cc(C)c(OCCCN4CCCC4)c(C)c3)nc2c1.
What is the InChIKey of 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one?
The InChIKey is AZSFZTWYHYCMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O4/c1-23-19-25(20-24(2)30(23)40-18-10-16-35-13-7-8-14-35)31-33-27-21-26(38-3)22-28(39-4)29(27)32(37)36(31)17-9-15-34-11-5-6-12-34/h19-22H,5-18H2,1-4H3.
What are the key properties of 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one?
2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one has a molecular weight of 548.73 g/mol, XLogP of 5.05, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-5,7-dimethoxy-3-(3-pyrrolidin-1-ylpropyl)quinazolin-4-one is sourced from PubChem (CID 46912518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).