About tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate
tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate (PubChem CID 175867789) has the molecular formula C24H28BrCl2N5O2S
and a molecular weight of 601.40 g/mol. Its IUPAC name is tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate |
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| PubChem CID | 175867789 |
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| Molecular Formula | C24H28BrCl2N5O2S |
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| Molecular Weight | 601.40 g/mol |
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| Exact Mass | 599.05 |
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| IUPAC Name | tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate |
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| SMILES | Cc1nc(N2CCC3(CCCC3=NC(=O)OC(C)(C)C)CC2)c(Br)nc1Sc1ccnc(Cl)c1Cl |
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| InChI | InChI=1S/C24H28BrCl2N5O2S/c1-14-21(35-15-7-11-28-19(27)17(15)26)31-18(25)20(29-14)32-12-9-24(10-13-32)8-5-6-16(24)30-22(33)34-23(2,3)4/h7,11H,5-6,8-10,12-13H2,1-4H3 |
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| InChIKey | FVGMLEGLPPAXOX-UHFFFAOYSA-N |
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| XLogP | 7.55 |
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| TPSA | 80.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.40 |
| LogP ≤ 5 | 7.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate?
The IUPAC name of tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate (CID 175867789) is tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate is Cc1nc(N2CCC3(CCCC3=NC(=O)OC(C)(C)C)CC2)c(Br)nc1Sc1ccnc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate?
The InChIKey is FVGMLEGLPPAXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrCl2N5O2S/c1-14-21(35-15-7-11-28-19(27)17(15)26)31-18(25)20(29-14)32-12-9-24(10-13-32)8-5-6-16(24)30-22(33)34-23(2,3)4/h7,11H,5-6,8-10,12-13H2,1-4H3.
What are the key properties of tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate?
tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate has a molecular weight of 601.40 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[3-bromo-5-[(2,3-dichloro-4-pyridinyl)sulfanyl]-6-methylpyrazin-2-yl]-8-azaspiro[4.5]decan-4-ylidene]carbamate is sourced from PubChem (CID 175867789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).