8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
C62H70Cl4N18O7S2 — CID 158719098
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCC(C)N1C(=O)NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C1=O.CCN1C(=O)NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C1=O.CS(=O)(=O)N1C2COCC1CN(c1cc(Cl)cc3[nH]ncc13)C2.Clc1cc(N2CCC(c3nccs3)CC2)c2cn[nH]c2c1
InChIInChI=1S/C17H20ClN5O2.C16H18ClN5O2.C15H15ClN4S.C14H17ClN4O3S/c1-10(2)23-15(24)17(20-16(23)25)3-5-22(6-4-17)14-8-11(18)7-13-12(14)9-19-21-13;1-2-22-14(23)16(19-15(22)24)3-5-21(6-4-16)13-8-10(17)7-12-11(13)9-18-20-12;16-11-7-13-12(9-18-19-13)14(8-11)20-4-1-10(2-5-20)15-17-3-6-21-15;1-23(20,21)19-10-5-18(6-11(19)8-22-7-10)14-3-9(15)2-13-12(14)4-16-17-13/h7-10H,3-6H2,1-2H3,(H,19,21)(H,20,25);7-9H,2-6H2,1H3,(H,18,20)(H,19,24);3,6-10H,1-2,4-5H2,(H,18,19);2-4,10-11H,5-8H2,1H3,(H,16,17)
InChIKeyIJRMAAKQRIJALW-UHFFFAOYSA-N
MW1385.31 g/mol
LogP9.76
Rot. Bonds8
About 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 158719098) has the molecular formula C62H70Cl4N18O7S2 and a molecular weight of 1385.31 g/mol. Its IUPAC name is 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
Molecular Properties
| Compound Name | 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione |
|---|---|
| PubChem CID | 158719098 |
| Molecular Formula | C62H70Cl4N18O7S2 |
| Molecular Weight | 1385.31 g/mol |
| Exact Mass | 1382.39 |
| IUPAC Name | 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione |
| SMILES | CC(C)N1C(=O)NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C1=O.CCN1C(=O)NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C1=O.CS(=O)(=O)N1C2COCC1CN(c1cc(Cl)cc3[nH]ncc13)C2.Clc1cc(N2CCC(c3nccs3)CC2)c2cn[nH]c2c1 |
| InChI | InChI=1S/C17H20ClN5O2.C16H18ClN5O2.C15H15ClN4S.C14H17ClN4O3S/c1-10(2)23-15(24)17(20-16(23)25)3-5-22(6-4-17)14-8-11(18)7-13-12(14)9-19-21-13;1-2-22-14(23)16(19-15(22)24)3-5-21(6-4-16)13-8-10(17)7-12-11(13)9-18-20-12;16-11-7-13-12(9-18-19-13)14(8-11)20-4-1-10(2-5-20)15-17-3-6-21-15;1-23(20,21)19-10-5-18(6-11(19)8-22-7-10)14-3-9(15)2-13-12(14)4-16-17-13/h7-10H,3-6H2,1-2H3,(H,19,21)(H,20,25);7-9H,2-6H2,1H3,(H,18,20)(H,19,24);3,6-10H,1-2,4-5H2,(H,18,19);2-4,10-11H,5-8H2,1H3,(H,16,17) |
| InChIKey | IJRMAAKQRIJALW-UHFFFAOYSA-N |
| XLogP | 9.76 |
| TPSA | 286.00 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 93 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1385.31 |
| LogP ≤ 5 | 9.76 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 158719098) is 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CC(C)N1C(=O)NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C1=O.CCN1C(=O)NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C1=O.CS(=O)(=O)N1C2COCC1CN(c1cc(Cl)cc3[nH]ncc13)C2.Clc1cc(N2CCC(c3nccs3)CC2)c2cn[nH]c2c1.
What is the InChIKey of 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is IJRMAAKQRIJALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2.C16H18ClN5O2.C15H15ClN4S.C14H17ClN4O3S/c1-10(2)23-15(24)17(20-16(23)25)3-5-22(6-4-17)14-8-11(18)7-13-12(14)9-19-21-13;1-2-22-14(23)16(19-15(22)24)3-5-21(6-4-16)13-8-10(17)7-12-11(13)9-18-20-12;16-11-7-13-12(9-18-19-13)14(8-11)20-4-1-10(2-5-20)15-17-3-6-21-15;1-23(20,21)19-10-5-18(6-11(19)8-22-7-10)14-3-9(15)2-13-12(14)4-16-17-13/h7-10H,3-6H2,1-2H3,(H,19,21)(H,20,25);7-9H,2-6H2,1H3,(H,18,20)(H,19,24);3,6-10H,1-2,4-5H2,(H,18,19);2-4,10-11H,5-8H2,1H3,(H,16,17).
What are the key properties of 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 1385.31 g/mol, XLogP of 9.76, 8 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-chloro-1H-indazol-4-yl)-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;7-(6-chloro-1H-indazol-4-yl)-9-methylsulfonyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane;2-[1-(6-chloro-1H-indazol-4-yl)piperidin-4-yl]-1,3-thiazole;8-(6-chloro-1H-indazol-4-yl)-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 158719098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158719098 — identifiers, structure, computed properties (public domain)
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