About tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 67081713) has the molecular formula C21H32BrN5O3
and a molecular weight of 482.42 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate |
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| PubChem CID | 67081713 |
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| Molecular Formula | C21H32BrN5O3 |
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| Molecular Weight | 482.42 g/mol |
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| Exact Mass | 481.17 |
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| IUPAC Name | tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate |
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| SMILES | COCCCNc1c[nH]c2ncc(Br)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c12 |
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| InChI | InChI=1S/C21H32BrN5O3/c1-21(2,3)30-20(28)26-14-7-5-9-27(13-14)18-15(22)11-24-19-17(18)16(12-25-19)23-8-6-10-29-4/h11-12,14,23H,5-10,13H2,1-4H3,(H,24,25)(H,26,28)/t14-/m1/s1 |
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| InChIKey | ZLEDYTSETRDMIA-CQSZACIVSA-N |
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| XLogP | 4.27 |
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| TPSA | 91.51 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 482.42 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 67081713) is tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is COCCCNc1c[nH]c2ncc(Br)c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is ZLEDYTSETRDMIA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H32BrN5O3/c1-21(2,3)30-20(28)26-14-7-5-9-27(13-14)18-15(22)11-24-19-17(18)16(12-25-19)23-8-6-10-29-4/h11-12,14,23H,5-10,13H2,1-4H3,(H,24,25)(H,26,28)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 482.42 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[5-bromo-3-(3-methoxypropylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 67081713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).