About [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate
[5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate (PubChem CID 44516227) has the molecular formula C29H38N4O4
and a molecular weight of 506.65 g/mol. Its IUPAC name is [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate |
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| PubChem CID | 44516227 |
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| Molecular Formula | C29H38N4O4 |
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| Molecular Weight | 506.65 g/mol |
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| Exact Mass | 506.29 |
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| IUPAC Name | [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate |
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| SMILES | CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(OC(=O)N2CCCC2)cc1O |
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| InChI | InChI=1S/C29H38N4O4/c1-20(2)24-15-25(27(16-26(24)34)37-29(36)32-8-4-5-9-32)28(35)33-18-22-7-6-21(14-23(22)19-33)17-31-12-10-30(3)11-13-31/h6-7,14-16,20,34H,4-5,8-13,17-19H2,1-3H3 |
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| InChIKey | WBWBTTYOQVXARG-UHFFFAOYSA-N |
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| XLogP | 4.01 |
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| TPSA | 76.56 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.65 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate (CID 44516227) is [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(OC(=O)N2CCCC2)cc1O.
What is the InChIKey of [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate?
The InChIKey is WBWBTTYOQVXARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-20(2)24-15-25(27(16-26(24)34)37-29(36)32-8-4-5-9-32)28(35)33-18-22-7-6-21(14-23(22)19-33)17-31-12-10-30(3)11-13-31/h6-7,14-16,20,34H,4-5,8-13,17-19H2,1-3H3.
What are the key properties of [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate?
[5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate has a molecular weight of 506.65 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 44516227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).