About (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one (PubChem CID 56933273) has the molecular formula C30H36N6O2
and a molecular weight of 512.66 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one.
Molecular Properties
| Compound Name | (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one |
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| PubChem CID | 56933273 |
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| Molecular Formula | C30H36N6O2 |
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| Molecular Weight | 512.66 g/mol |
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| Exact Mass | 512.29 |
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| IUPAC Name | (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one |
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| SMILES | COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cncnc4)cc3)C2)nc2ccccc21 |
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| InChI | InChI=1S/C30H36N6O2/c1-38-15-5-14-36-28-8-3-2-7-27(28)34-30(36)24-6-4-13-35(20-24)29(37)17-26(31)16-22-9-11-23(12-10-22)25-18-32-21-33-19-25/h2-3,7-12,18-19,21,24,26H,4-6,13-17,20,31H2,1H3/t24-,26-/m1/s1 |
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| InChIKey | DHIWVCUJKBDSNV-AOYPEHQESA-N |
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| XLogP | 4.20 |
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| TPSA | 99.16 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.66 |
| LogP ≤ 5 | 4.20 |
| 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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Frequently Asked Questions
What is the IUPAC name of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one (CID 56933273) is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cncnc4)cc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
The InChIKey is DHIWVCUJKBDSNV-AOYPEHQESA-N. The full InChI is InChI=1S/C30H36N6O2/c1-38-15-5-14-36-28-8-3-2-7-27(28)34-30(36)24-6-4-13-35(20-24)29(37)17-26(31)16-22-9-11-23(12-10-22)25-18-32-21-33-19-25/h2-3,7-12,18-19,21,24,26H,4-6,13-17,20,31H2,1H3/t24-,26-/m1/s1.
What are the key properties of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one?
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one has a molecular weight of 512.66 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-pyrimidin-5-ylphenyl)butan-1-one is sourced from PubChem (CID 56933273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).