About tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate
tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate (PubChem CID 86591891) has the molecular formula C37H42ClN5O3
and a molecular weight of 640.23 g/mol. Its IUPAC name is tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate |
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| PubChem CID | 86591891 |
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| Molecular Formula | C37H42ClN5O3 |
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| Molecular Weight | 640.23 g/mol |
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| Exact Mass | 639.30 |
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| IUPAC Name | tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate |
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| SMILES | Cc1ccc(-c2nc(C(C)NCC(=O)OC(C)(C)C)cn2C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1 |
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| InChI | InChI=1S/C37H42ClN5O3/c1-23(2)33(35-40-30-19-28(38)17-18-29(30)36(45)43(35)21-26-11-9-8-10-12-26)42-22-31(25(4)39-20-32(44)46-37(5,6)7)41-34(42)27-15-13-24(3)14-16-27/h8-19,22-23,25,33,39H,20-21H2,1-7H3 |
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| InChIKey | DITKYJBVYSLWLY-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 91.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 640.23 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate?
The IUPAC name of tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate (CID 86591891) is tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate.
What is the SMILES notation for tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate?
The canonical SMILES for tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate is Cc1ccc(-c2nc(C(C)NCC(=O)OC(C)(C)C)cn2C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate?
The InChIKey is DITKYJBVYSLWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN5O3/c1-23(2)33(35-40-30-19-28(38)17-18-29(30)36(45)43(35)21-26-11-9-8-10-12-26)42-22-31(25(4)39-20-32(44)46-37(5,6)7)41-34(42)27-15-13-24(3)14-16-27/h8-19,22-23,25,33,39H,20-21H2,1-7H3.
What are the key properties of tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate?
tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate has a molecular weight of 640.23 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[1-[1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-2-(4-methylphenyl)imidazol-4-yl]ethylamino]acetate is sourced from PubChem (CID 86591891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).