About (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (PubChem CID 56933184) has the molecular formula C30H35N5O4
and a molecular weight of 529.64 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.
Molecular Properties
| Compound Name | (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one |
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| PubChem CID | 56933184 |
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| Molecular Formula | C30H35N5O4 |
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| Molecular Weight | 529.64 g/mol |
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| Exact Mass | 529.27 |
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| IUPAC Name | (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one |
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| SMILES | COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2ccc([N+](=O)[O-])cc21 |
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| InChI | InChI=1S/C30H35N5O4/c1-39-15-5-14-34-28-19-26(35(37)38)11-12-27(28)32-30(34)24-8-4-13-33(20-24)29(36)18-25(31)17-21-9-10-22-6-2-3-7-23(22)16-21/h2-3,6-7,9-12,16,19,24-25H,4-5,8,13-15,17-18,20,31H2,1H3/t24-,25-/m1/s1 |
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| InChIKey | MMAWNTCZTUCBDC-JWQCQUIFSA-N |
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| XLogP | 4.80 |
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| TPSA | 116.52 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.64 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
The IUPAC name of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (CID 56933184) is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
The InChIKey is MMAWNTCZTUCBDC-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-39-15-5-14-34-28-19-26(35(37)38)11-12-27(28)32-30(34)24-8-4-13-33(20-24)29(36)18-25(31)17-21-9-10-22-6-2-3-7-23(22)16-21/h2-3,6-7,9-12,16,19,24-25H,4-5,8,13-15,17-18,20,31H2,1H3/t24-,25-/m1/s1.
What are the key properties of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one has a molecular weight of 529.64 g/mol, XLogP of 4.80, 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)-6-nitrobenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is sourced from PubChem (CID 56933184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).