About tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate
tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate (PubChem CID 123197247) has the molecular formula C25H39N5O3
and a molecular weight of 457.62 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate |
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| PubChem CID | 123197247 |
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| Molecular Formula | C25H39N5O3 |
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| Molecular Weight | 457.62 g/mol |
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| Exact Mass | 457.31 |
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| IUPAC Name | tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate |
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| SMILES | CC(C)Cn1c2c(n(C)c1=O)NC(=CC1CC1CN1CCN(C(=O)OC(C)(C)C)CC1)C=C2 |
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| InChI | InChI=1S/C25H39N5O3/c1-17(2)15-30-21-8-7-20(26-22(21)27(6)23(30)31)14-18-13-19(18)16-28-9-11-29(12-10-28)24(32)33-25(3,4)5/h7-8,14,17-19,26H,9-13,15-16H2,1-6H3 |
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| InChIKey | ZFTILORDFNMMRJ-UHFFFAOYSA-N |
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| XLogP | 3.35 |
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| TPSA | 71.74 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 457.62 |
| LogP ≤ 5 | 3.35 |
| 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-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate (CID 123197247) is tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate is CC(C)Cn1c2c(n(C)c1=O)NC(=CC1CC1CN1CCN(C(=O)OC(C)(C)C)CC1)C=C2.
What is the InChIKey of tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate?
The InChIKey is ZFTILORDFNMMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-17(2)15-30-21-8-7-20(26-22(21)27(6)23(30)31)14-18-13-19(18)16-28-9-11-29(12-10-28)24(32)33-25(3,4)5/h7-8,14,17-19,26H,9-13,15-16H2,1-6H3.
What are the key properties of tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[3-methyl-1-(2-methylpropyl)-2-oxo-4H-imidazo[4,5-b]pyridin-5-ylidene]methyl]cyclopropyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123197247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).