About propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 12051030) has the molecular formula C36H34F2N4O4
and a molecular weight of 624.69 g/mol. Its IUPAC name is propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate.
Molecular Properties
| Compound Name | propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate |
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| PubChem CID | 12051030 |
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| Molecular Formula | C36H34F2N4O4 |
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| Molecular Weight | 624.69 g/mol |
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| Exact Mass | 624.25 |
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| IUPAC Name | propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate |
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| SMILES | CC(=O)Nc1ccc(-c2ccc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)OC(C)C)cn3Cc2c(F)cccc2F)nc1 |
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| InChI | InChI=1S/C36H34F2N4O4/c1-22(2)46-36(45)29-21-42(20-28-30(37)11-8-12-31(28)38)33-16-14-26(32-15-13-25(17-39-32)40-23(3)43)27(34(33)35(29)44)19-41(4)18-24-9-6-5-7-10-24/h5-17,21-22H,18-20H2,1-4H3,(H,40,43) |
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| InChIKey | WLZVEUVPASFPOH-UHFFFAOYSA-N |
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| XLogP | 6.55 |
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| TPSA | 93.53 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 | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 624.69 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate (CID 12051030) is propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate is CC(=O)Nc1ccc(-c2ccc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)OC(C)C)cn3Cc2c(F)cccc2F)nc1.
What is the InChIKey of propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is WLZVEUVPASFPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N4O4/c1-22(2)46-36(45)29-21-42(20-28-30(37)11-8-12-31(28)38)33-16-14-26(32-15-13-25(17-39-32)40-23(3)43)27(34(33)35(29)44)19-41(4)18-24-9-6-5-7-10-24/h5-17,21-22H,18-20H2,1-4H3,(H,40,43).
What are the key properties of propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate?
propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 624.69 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(5-acetamido-2-pyridinyl)-5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 12051030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).