About tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate
tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate (PubChem CID 162751128) has the molecular formula C25H30Cl2N4O3
and a molecular weight of 505.45 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate.
Molecular Properties
| Compound Name | tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate |
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| PubChem CID | 162751128 |
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| Molecular Formula | C25H30Cl2N4O3 |
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| Molecular Weight | 505.45 g/mol |
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| Exact Mass | 504.17 |
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| IUPAC Name | tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate |
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| SMILES | Cc1cn(-c2cc(N3CCC[C@H]3COCCC(=O)OC(C)(C)C)nc3c(Cl)c(Cl)ccc23)cn1 |
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| InChI | InChI=1S/C25H30Cl2N4O3/c1-16-13-30(15-28-16)20-12-21(29-24-18(20)7-8-19(26)23(24)27)31-10-5-6-17(31)14-33-11-9-22(32)34-25(2,3)4/h7-8,12-13,15,17H,5-6,9-11,14H2,1-4H3/t17-/m0/s1 |
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| InChIKey | KHBUPHILQUMNDW-KRWDZBQOSA-N |
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| XLogP | 5.75 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.45 |
| LogP ≤ 5 | 5.75 |
| H-Bond Donors ≤ 5 | 0 |
| 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 tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
The IUPAC name of tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate (CID 162751128) is tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
The canonical SMILES for tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate is Cc1cn(-c2cc(N3CCC[C@H]3COCCC(=O)OC(C)(C)C)nc3c(Cl)c(Cl)ccc23)cn1.
What is the InChIKey of tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
The InChIKey is KHBUPHILQUMNDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30Cl2N4O3/c1-16-13-30(15-28-16)20-12-21(29-24-18(20)7-8-19(26)23(24)27)31-10-5-6-17(31)14-33-11-9-22(32)34-25(2,3)4/h7-8,12-13,15,17H,5-6,9-11,14H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate?
tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate has a molecular weight of 505.45 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-1-[7,8-dichloro-4-(4-methylimidazol-1-yl)quinolin-2-yl]pyrrolidin-2-yl]methoxy]propanoate is sourced from PubChem (CID 162751128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).