About [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate (PubChem CID 44516230) has the molecular formula C29H38N4O5
and a molecular weight of 522.65 g/mol. Its IUPAC name is [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate.
Molecular Properties
| Compound Name | [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate |
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| PubChem CID | 44516230 |
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| Molecular Formula | C29H38N4O5 |
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| Molecular Weight | 522.65 g/mol |
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| Exact Mass | 522.28 |
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| IUPAC Name | [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate |
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| SMILES | CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1OC(=O)N1CCOCC1 |
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| InChI | InChI=1S/C29H38N4O5/c1-20(2)24-15-25(26(34)16-27(24)38-29(36)32-10-12-37-13-11-32)28(35)33-18-22-5-4-21(14-23(22)19-33)17-31-8-6-30(3)7-9-31/h4-5,14-16,20,34H,6-13,17-19H2,1-3H3 |
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| InChIKey | MRVIBWKULAOJDC-UHFFFAOYSA-N |
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| XLogP | 3.25 |
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| TPSA | 85.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.65 |
| LogP ≤ 5 | 3.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate?
The IUPAC name of [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate (CID 44516230) is [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate.
What is the SMILES notation for [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate?
The canonical SMILES for [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1OC(=O)N1CCOCC1.
What is the InChIKey of [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate?
The InChIKey is MRVIBWKULAOJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-20(2)24-15-25(26(34)16-27(24)38-29(36)32-10-12-37-13-11-32)28(35)33-18-22-5-4-21(14-23(22)19-33)17-31-8-6-30(3)7-9-31/h4-5,14-16,20,34H,6-13,17-19H2,1-3H3.
What are the key properties of [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate?
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate is sourced from PubChem (CID 44516230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).