About N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide
N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide (PubChem CID 163753435) has the molecular formula C30H41N3O4
and a molecular weight of 507.68 g/mol. Its IUPAC name is N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide.
Molecular Properties
| Compound Name | N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide |
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| PubChem CID | 163753435 |
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| Molecular Formula | C30H41N3O4 |
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| Molecular Weight | 507.68 g/mol |
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| Exact Mass | 507.31 |
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| IUPAC Name | N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide |
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| SMILES | O=C(OCc1ccccc1)C(CCc1ccccc1)CC1([NH+]([O-])NCCCN2CCCC2=O)CCCC1 |
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| InChI | InChI=1S/C30H41N3O4/c34-28-15-9-21-32(28)22-10-20-31-33(36)30(18-7-8-19-30)23-27(17-16-25-11-3-1-4-12-25)29(35)37-24-26-13-5-2-6-14-26/h1-6,11-14,27,31,33H,7-10,15-24H2 |
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| InChIKey | LRZVEGAHAXZDPT-UHFFFAOYSA-N |
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| XLogP | 3.58 |
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| TPSA | 86.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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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 | 507.68 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide?
The IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide (CID 163753435) is N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide.
What is the SMILES notation for N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide?
The canonical SMILES for N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide is O=C(OCc1ccccc1)C(CCc1ccccc1)CC1([NH+]([O-])NCCCN2CCCC2=O)CCCC1.
What is the InChIKey of N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide?
The InChIKey is LRZVEGAHAXZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4/c34-28-15-9-21-32(28)22-10-20-31-33(36)30(18-7-8-19-30)23-27(17-16-25-11-3-1-4-12-25)29(35)37-24-26-13-5-2-6-14-26/h1-6,11-14,27,31,33H,7-10,15-24H2.
What are the key properties of N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide?
N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide has a molecular weight of 507.68 g/mol, XLogP of 3.58, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-oxopyrrolidin-1-yl)propylamino]-1-(4-phenyl-2-phenylmethoxycarbonylbutyl)cyclopentan-1-amine oxide is sourced from PubChem (CID 163753435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).