About [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
[4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate (PubChem CID 155238448) has the molecular formula C32H34N4O4
and a molecular weight of 538.65 g/mol. Its IUPAC name is [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate.
Molecular Properties
| Compound Name | [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate |
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| PubChem CID | 155238448 |
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| Molecular Formula | C32H34N4O4 |
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| Molecular Weight | 538.65 g/mol |
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| Exact Mass | 538.26 |
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| IUPAC Name | [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate |
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| SMILES | CCN(CCN(C)C(C)=O)CC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)c2ccccc2)cc1 |
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| InChI | InChI=1S/C32H34N4O4/c1-4-36(19-18-35(3)23(2)37)22-30(31(38)34-28-13-10-27-21-33-17-16-26(27)20-28)24-11-14-29(15-12-24)40-32(39)25-8-6-5-7-9-25/h5-17,20-21,30H,4,18-19,22H2,1-3H3,(H,34,38) |
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| InChIKey | AVDCFFWKOMHXOP-UHFFFAOYSA-N |
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| XLogP | 4.98 |
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| TPSA | 91.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.65 |
| LogP ≤ 5 | 4.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
The IUPAC name of [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate (CID 155238448) is [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate.
What is the SMILES notation for [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
The canonical SMILES for [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate is CCN(CCN(C)C(C)=O)CC(C(=O)Nc1ccc2cnccc2c1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
The InChIKey is AVDCFFWKOMHXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-4-36(19-18-35(3)23(2)37)22-30(31(38)34-28-13-10-27-21-33-17-16-26(27)20-28)24-11-14-29(15-12-24)40-32(39)25-8-6-5-7-9-25/h5-17,20-21,30H,4,18-19,22H2,1-3H3,(H,34,38).
What are the key properties of [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate?
[4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate has a molecular weight of 538.65 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[acetyl(methyl)amino]ethyl-ethylamino]-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate is sourced from PubChem (CID 155238448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).