About 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (PubChem CID 24803480) has the molecular formula C37H47ClN4O2
and a molecular weight of 615.26 g/mol. Its IUPAC name is 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
Molecular Properties
| Compound Name | 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one |
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| PubChem CID | 24803480 |
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| Molecular Formula | C37H47ClN4O2 |
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| Molecular Weight | 615.26 g/mol |
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| Exact Mass | 614.34 |
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| IUPAC Name | 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one |
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| SMILES | CN(CCCCc1ccc(OCCCN2CCCCCC2)cc1)CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O |
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| InChI | InChI=1S/C37H47ClN4O2/c1-40(22-9-6-11-30-16-20-33(21-17-30)44-28-10-25-41-23-7-2-3-8-24-41)26-27-42-37(43)35-13-5-4-12-34(35)36(39-42)29-31-14-18-32(38)19-15-31/h4-5,12-21H,2-3,6-11,22-29H2,1H3 |
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| InChIKey | QQERDUJEEYWVED-UHFFFAOYSA-N |
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| XLogP | 7.24 |
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| TPSA | 50.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 615.26 |
| LogP ≤ 5 | 7.24 |
| 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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Frequently Asked Questions
What is the IUPAC name of 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one (CID 24803480) is 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is CN(CCCCc1ccc(OCCCN2CCCCCC2)cc1)CCn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
The InChIKey is QQERDUJEEYWVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47ClN4O2/c1-40(22-9-6-11-30-16-20-33(21-17-30)44-28-10-25-41-23-7-2-3-8-24-41)26-27-42-37(43)35-13-5-4-12-34(35)36(39-42)29-31-14-18-32(38)19-15-31/h4-5,12-21H,2-3,6-11,22-29H2,1H3.
What are the key properties of 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one?
2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one has a molecular weight of 615.26 g/mol, XLogP of 7.24, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl-methylamino]ethyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 24803480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).