About methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate
methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate (PubChem CID 70663970) has the molecular formula C34H36FN3O5
and a molecular weight of 585.68 g/mol. Its IUPAC name is methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate |
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| PubChem CID | 70663970 |
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| Molecular Formula | C34H36FN3O5 |
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| Molecular Weight | 585.68 g/mol |
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| Exact Mass | 585.26 |
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| IUPAC Name | methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate |
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| SMILES | COC(=O)c1ccn2c(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(Cc3cccc(F)c3C)c(-c3ccccc3)c2c1 |
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| InChI | InChI=1S/C34H36FN3O5/c1-22-24(12-9-13-27(22)35)20-26-29(23-10-7-6-8-11-23)28-21-25(32(40)42-5)14-15-38(28)30(26)31(39)36-16-18-37(19-17-36)33(41)43-34(2,3)4/h6-15,21H,16-20H2,1-5H3 |
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| InChIKey | NFJBWPVOUWDKQJ-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 80.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.68 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate?
The IUPAC name of methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate (CID 70663970) is methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate.
What is the SMILES notation for methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate?
The canonical SMILES for methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate is COC(=O)c1ccn2c(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(Cc3cccc(F)c3C)c(-c3ccccc3)c2c1.
What is the InChIKey of methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate?
The InChIKey is NFJBWPVOUWDKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O5/c1-22-24(12-9-13-27(22)35)20-26-29(23-10-7-6-8-11-23)28-21-25(32(40)42-5)14-15-38(28)30(26)31(39)36-16-18-37(19-17-36)33(41)43-34(2,3)4/h6-15,21H,16-20H2,1-5H3.
What are the key properties of methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate?
methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate has a molecular weight of 585.68 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate is sourced from PubChem (CID 70663970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).