About tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 24804491) has the molecular formula C33H43ClN4O5
and a molecular weight of 611.18 g/mol. Its IUPAC name is tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate |
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| PubChem CID | 24804491 |
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| Molecular Formula | C33H43ClN4O5 |
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| Molecular Weight | 611.18 g/mol |
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| Exact Mass | 610.29 |
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| IUPAC Name | tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(CNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1 |
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| InChI | InChI=1S/C33H43ClN4O5/c1-33(2,3)43-32(41)37-16-10-23(11-17-37)21-35-31(40)27-20-25(34)8-9-26(27)24-12-14-36(15-13-24)18-19-38-28-6-4-5-7-29(28)42-22-30(38)39/h4-9,20,23-24H,10-19,21-22H2,1-3H3,(H,35,40) |
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| InChIKey | AZZYTBNDKWLIQD-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 91.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.18 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate (CID 24804491) is tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNC(=O)c2cc(Cl)ccc2C2CCN(CCN3C(=O)COc4ccccc43)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is AZZYTBNDKWLIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN4O5/c1-33(2,3)43-32(41)37-16-10-23(11-17-37)21-35-31(40)27-20-25(34)8-9-26(27)24-12-14-36(15-13-24)18-19-38-28-6-4-5-7-29(28)42-22-30(38)39/h4-9,20,23-24H,10-19,21-22H2,1-3H3,(H,35,40).
What are the key properties of tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 611.18 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-chloro-2-[1-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]benzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 24804491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).