About tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate
tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 23728637) has the molecular formula C33H44ClN5O5
and a molecular weight of 626.20 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate |
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| PubChem CID | 23728637 |
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| Molecular Formula | C33H44ClN5O5 |
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| Molecular Weight | 626.20 g/mol |
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| Exact Mass | 625.30 |
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| IUPAC Name | tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1 |
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| InChI | InChI=1S/C33H44ClN5O5/c1-33(2,3)44-32(42)38-19-16-37(17-20-38)15-12-35-31(41)27-22-25(34)8-9-26(27)24-10-13-36(14-11-24)18-21-39-28-6-4-5-7-29(28)43-23-30(39)40/h4-9,22,24H,10-21,23H2,1-3H3,(H,35,41) |
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| InChIKey | XRDCOVSGDBZMPB-UHFFFAOYSA-N |
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| XLogP | 4.23 |
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| TPSA | 94.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 626.20 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate (CID 23728637) is tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is XRDCOVSGDBZMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN5O5/c1-33(2,3)44-32(42)38-19-16-37(17-20-38)15-12-35-31(41)27-22-25(34)8-9-26(27)24-10-13-36(14-11-24)18-21-39-28-6-4-5-7-29(28)43-23-30(39)40/h4-9,22,24H,10-21,23H2,1-3H3,(H,35,41).
What are the key properties of tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 626.20 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 23728637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).