About 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one
2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one (PubChem CID 24803639) has the molecular formula C39H50N4O3
and a molecular weight of 622.85 g/mol. Its IUPAC name is 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one.
Molecular Properties
| Compound Name | 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one |
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| PubChem CID | 24803639 |
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| Molecular Formula | C39H50N4O3 |
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| Molecular Weight | 622.85 g/mol |
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| Exact Mass | 622.39 |
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| IUPAC Name | 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one |
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| SMILES | O=c1c2ccccc2c(Cc2ccc(O)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1 |
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| InChI | InChI=1S/C39H50N4O3/c44-34-19-15-32(16-20-34)29-38-36-13-3-4-14-37(36)39(45)43(40-38)30-33-12-9-27-42(33)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-41-23-6-1-2-7-24-41/h3-4,13-22,33,44H,1-2,5-12,23-30H2/t33-/m1/s1 |
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| InChIKey | IMKMPTLRTHMERW-MGBGTMOVSA-N |
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| XLogP | 6.83 |
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| TPSA | 70.83 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.85 |
| LogP ≤ 5 | 6.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one (CID 24803639) is 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(O)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1.
What is the InChIKey of 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one?
The InChIKey is IMKMPTLRTHMERW-MGBGTMOVSA-N. The full InChI is InChI=1S/C39H50N4O3/c44-34-19-15-32(16-20-34)29-38-36-13-3-4-14-37(36)39(45)43(40-38)30-33-12-9-27-42(33)26-8-5-11-31-17-21-35(22-18-31)46-28-10-25-41-23-6-1-2-7-24-41/h3-4,13-22,33,44H,1-2,5-12,23-30H2/t33-/m1/s1.
What are the key properties of 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one?
2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one has a molecular weight of 622.85 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-hydroxyphenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 24803639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).