About 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 67421854) has the molecular formula C31H40N4O2
and a molecular weight of 500.69 g/mol. Its IUPAC name is 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.
Molecular Properties
| Compound Name | 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one |
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| PubChem CID | 67421854 |
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| Molecular Formula | C31H40N4O2 |
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| Molecular Weight | 500.69 g/mol |
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| Exact Mass | 500.32 |
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| IUPAC Name | 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one |
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| SMILES | C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C(=O)c5ccccc5)CC4)C3=O)cc2)C1 |
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| InChI | InChI=1S/C31H40N4O2/c1-24-7-5-18-34(24)28-14-20-33(23-28)26-10-12-27(13-11-26)35-19-6-15-31(30(35)37)16-21-32(22-17-31)29(36)25-8-3-2-4-9-25/h2-4,8-13,24,28H,5-7,14-23H2,1H3/t24-,28-/m0/s1 |
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| InChIKey | QXVXPHKFMXNRHP-CUBQBAPOSA-N |
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| XLogP | 4.80 |
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| TPSA | 47.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.69 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Analyze 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 67421854) is 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C(=O)c5ccccc5)CC4)C3=O)cc2)C1.
What is the InChIKey of 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is QXVXPHKFMXNRHP-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-24-7-5-18-34(24)28-14-20-33(23-28)26-10-12-27(13-11-26)35-19-6-15-31(30(35)37)16-21-32(22-17-31)29(36)25-8-3-2-4-9-25/h2-4,8-13,24,28H,5-7,14-23H2,1H3/t24-,28-/m0/s1.
What are the key properties of 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 500.69 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzoyl-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 67421854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).