Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
C34H35FN8O4S — CID 156506234
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cn1)C2
InChIInChI=1S/C34H35FN8O4S/c1-33(2,3)47-32(46)42-17-34(18-42)15-41(16-34)26-7-6-20(13-37-26)21-11-22-23(24(35)12-21)14-43(30(22)45)28(29(44)39-31-36-8-10-48-31)27-25-5-4-9-40(25)19-38-27/h6-8,10-13,19,28H,4-5,9,14-18H2,1-3H3,(H,36,39,44)
InChIKeyHWLYQQFFCQPNCC-UHFFFAOYSA-N
MW670.77 g/mol
LogP4.88
Rot. Bonds6
About Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 156506234) has the molecular formula C34H35FN8O4S and a molecular weight of 670.77 g/mol. Its IUPAC name is tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate |
|---|---|
| PubChem CID | 156506234 |
| Molecular Formula | C34H35FN8O4S |
| Molecular Weight | 670.77 g/mol |
| Exact Mass | 670.25 |
| IUPAC Name | tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate |
| SMILES | CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cn1)C2 |
| InChI | InChI=1S/C34H35FN8O4S/c1-33(2,3)47-32(46)42-17-34(18-42)15-41(16-34)26-7-6-20(13-37-26)21-11-22-23(24(35)12-21)14-43(30(22)45)28(29(44)39-31-36-8-10-48-31)27-25-5-4-9-40(25)19-38-27/h6-8,10-13,19,28H,4-5,9,14-18H2,1-3H3,(H,36,39,44) |
| InChIKey | HWLYQQFFCQPNCC-UHFFFAOYSA-N |
| XLogP | 4.88 |
| TPSA | 125.79 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 670.77 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 156506234) is tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CN(c1ccc(-c3cc(F)c4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3ncn5c3CCC5)C4)cn1)C2.
What is the InChIKey of Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is HWLYQQFFCQPNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O4S/c1-33(2,3)47-32(46)42-17-34(18-42)15-41(16-34)26-7-6-20(13-37-26)21-11-22-23(24(35)12-21)14-43(30(22)45)28(29(44)39-31-36-8-10-48-31)27-25-5-4-9-40(25)19-38-27/h6-8,10-13,19,28H,4-5,9,14-18H2,1-3H3,(H,36,39,44).
What are the key properties of Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 670.77 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 6-[5-[2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-7-fluoro-3-oxo-1H-isoindol-5-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 156506234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156506234 — identifiers, structure, computed properties (public domain)
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