About (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide
(Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide (PubChem CID 142071537) has the molecular formula C32H35N3O3S
and a molecular weight of 541.72 g/mol. Its IUPAC name is (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide.
Molecular Properties
| Compound Name | (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide |
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| PubChem CID | 142071537 |
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| Molecular Formula | C32H35N3O3S |
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| Molecular Weight | 541.72 g/mol |
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| Exact Mass | 541.24 |
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| IUPAC Name | (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide |
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| SMILES | CC(C)(C(N)=O)/C(=C\c1cccc(-c2cc(C(C)(C)CN)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C32H35N3O3S/c1-31(2,20-33)25-18-24-10-7-15-35-29(24)27(19-25)23-9-6-8-21(16-23)17-28(32(3,4)30(34)36)22-11-13-26(14-12-22)39(5,37)38/h6-19H,20,33H2,1-5H3,(H2,34,36)/b28-17- |
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| InChIKey | SEJGZQHJOQOAJI-QRQIAZFYSA-N |
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| XLogP | 5.59 |
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| TPSA | 116.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.72 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide?
The IUPAC name of (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide (CID 142071537) is (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide.
What is the SMILES notation for (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide?
The canonical SMILES for (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide is CC(C)(C(N)=O)/C(=C\c1cccc(-c2cc(C(C)(C)CN)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide?
The InChIKey is SEJGZQHJOQOAJI-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H35N3O3S/c1-31(2,20-33)25-18-24-10-7-15-35-29(24)27(19-25)23-9-6-8-21(16-23)17-28(32(3,4)30(34)36)22-11-13-26(14-12-22)39(5,37)38/h6-19H,20,33H2,1-5H3,(H2,34,36)/b28-17-.
What are the key properties of (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide?
(Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide has a molecular weight of 541.72 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-[6-(1-amino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enamide is sourced from PubChem (CID 142071537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).