About N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide
N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (PubChem CID 135331332) has the molecular formula C30H33N5O2
and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.
Molecular Properties
| Compound Name | N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide |
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| PubChem CID | 135331332 |
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| Molecular Formula | C30H33N5O2 |
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| Molecular Weight | 495.63 g/mol |
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| Exact Mass | 495.26 |
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| IUPAC Name | N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide |
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| SMILES | Cc1cn(-c2cc(CN3CC[C@H](CN)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1 |
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| InChI | InChI=1S/C30H33N5O2/c1-21-8-9-25(14-29(21)37-28-6-4-3-5-7-28)30(36)33-26-12-24(19-34-11-10-23(16-31)18-34)13-27(15-26)35-17-22(2)32-20-35/h3-9,12-15,17,20,23H,10-11,16,18-19,31H2,1-2H3,(H,33,36)/t23-/m1/s1 |
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| InChIKey | HOJAATKXAUBAPY-HSZRJFAPSA-N |
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| XLogP | 5.31 |
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| TPSA | 85.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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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 | 495.63 |
| LogP ≤ 5 | 5.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The IUPAC name of N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide (CID 135331332) is N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide.
What is the SMILES notation for N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The canonical SMILES for N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is Cc1cn(-c2cc(CN3CC[C@H](CN)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1.
What is the InChIKey of N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
The InChIKey is HOJAATKXAUBAPY-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-21-8-9-25(14-29(21)37-28-6-4-3-5-7-28)30(36)33-26-12-24(19-34-11-10-23(16-31)18-34)13-27(15-26)35-17-22(2)32-20-35/h3-9,12-15,17,20,23H,10-11,16,18-19,31H2,1-2H3,(H,33,36)/t23-/m1/s1.
What are the key properties of N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide?
N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide has a molecular weight of 495.63 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3R)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-4-methyl-3-phenoxybenzamide is sourced from PubChem (CID 135331332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).