About [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
[6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59727472) has the molecular formula C33H33FN4O3
and a molecular weight of 552.65 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone |
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| PubChem CID | 59727472 |
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| Molecular Formula | C33H33FN4O3 |
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| Molecular Weight | 552.65 g/mol |
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| Exact Mass | 552.25 |
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| IUPAC Name | [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone |
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| SMILES | O=C(c1cc(NCc2ccc(F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1 |
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| InChI | InChI=1S/C33H33FN4O3/c34-25-9-5-22(6-10-25)19-35-32-18-28(33(39)38-15-3-4-26(38)20-37-13-1-2-14-37)27-16-23(7-11-29(27)36-32)24-8-12-30-31(17-24)41-21-40-30/h5-12,16-18,26H,1-4,13-15,19-21H2,(H,35,36)/t26-/m0/s1 |
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| InChIKey | ZRIYQXSMMWYDLG-SANMLTNESA-N |
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| XLogP | 6.08 |
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| TPSA | 66.93 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.65 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59727472) is [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1cc(NCc2ccc(F)cc2)nc2ccc(-c3ccc4c(c3)OCO4)cc12)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZRIYQXSMMWYDLG-SANMLTNESA-N. The full InChI is InChI=1S/C33H33FN4O3/c34-25-9-5-22(6-10-25)19-35-32-18-28(33(39)38-15-3-4-26(38)20-37-13-1-2-14-37)27-16-23(7-11-29(27)36-32)24-8-12-30-31(17-24)41-21-40-30/h5-12,16-18,26H,1-4,13-15,19-21H2,(H,35,36)/t26-/m0/s1.
What are the key properties of [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 552.65 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methylamino]quinolin-4-yl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59727472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).