2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
C68H88Cl3F3N18O8S2 — CID 159891528
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
SMILESC=S(C)(=O)NCCN1C(=O)NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C1=O.CNC(=O)CN1CCN(c2cc(Cl)cc3[nH]ncc23)CC1(C)C.COC(=O)CN1CCN(c2cc(Cl)cc3[nH]ncc23)CC1(C)C.CS(=O)(=O)N1CCN(c2cc(C(F)(F)F)cc3[nH]ccc23)C2CCCCC21
InChIInChI=1S/C18H23ClN6O3S.C18H22F3N3O2S.C16H22ClN5O.C16H21ClN4O2/c1-29(2,28)21-5-8-25-16(26)18(22-17(25)27)3-6-24(7-4-18)15-10-12(19)9-14-13(15)11-20-23-14;1-27(25,26)24-9-8-23(15-4-2-3-5-16(15)24)17-11-12(18(19,20)21)10-14-13(17)6-7-22-14;1-16(2)10-21(4-5-22(16)9-15(23)18-3)14-7-11(17)6-13-12(14)8-19-20-13;1-16(2)10-20(4-5-21(16)9-15(22)23-3)14-7-11(17)6-13-12(14)8-18-19-13/h9-11H,1,3-8H2,2H3,(H,20,23)(H,21,28)(H,22,27);6-7,10-11,15-16,22H,2-5,8-9H2,1H3;6-8H,4-5,9-10H2,1-3H3,(H,18,23)(H,19,20);6-8H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyNUUUJVRIZVWEHZ-UHFFFAOYSA-N
MW1513.06 g/mol
LogP8.69
Rot. Bonds13
About 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline (PubChem CID 159891528) has the molecular formula C68H88Cl3F3N18O8S2 and a molecular weight of 1513.06 g/mol. Its IUPAC name is 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline.
Molecular Properties
| Compound Name | 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline |
|---|---|
| PubChem CID | 159891528 |
| Molecular Formula | C68H88Cl3F3N18O8S2 |
| Molecular Weight | 1513.06 g/mol |
| Exact Mass | 1510.55 |
| IUPAC Name | 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline |
| SMILES | C=S(C)(=O)NCCN1C(=O)NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C1=O.CNC(=O)CN1CCN(c2cc(Cl)cc3[nH]ncc23)CC1(C)C.COC(=O)CN1CCN(c2cc(Cl)cc3[nH]ncc23)CC1(C)C.CS(=O)(=O)N1CCN(c2cc(C(F)(F)F)cc3[nH]ccc23)C2CCCCC21 |
| InChI | InChI=1S/C18H23ClN6O3S.C18H22F3N3O2S.C16H22ClN5O.C16H21ClN4O2/c1-29(2,28)21-5-8-25-16(26)18(22-17(25)27)3-6-24(7-4-18)15-10-12(19)9-14-13(15)11-20-23-14;1-27(25,26)24-9-8-23(15-4-2-3-5-16(15)24)17-11-12(18(19,20)21)10-14-13(17)6-7-22-14;1-16(2)10-21(4-5-22(16)9-15(23)18-3)14-7-11(17)6-13-12(14)8-19-20-13;1-16(2)10-20(4-5-21(16)9-15(22)23-3)14-7-11(17)6-13-12(14)8-18-19-13/h9-11H,1,3-8H2,2H3,(H,20,23)(H,21,28)(H,22,27);6-7,10-11,15-16,22H,2-5,8-9H2,1H3;6-8H,4-5,9-10H2,1-3H3,(H,18,23)(H,19,20);6-8H,4-5,9-10H2,1-3H3,(H,18,19) |
| InChIKey | NUUUJVRIZVWEHZ-UHFFFAOYSA-N |
| XLogP | 8.69 |
| TPSA | 292.56 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1513.06 |
| LogP ≤ 5 | 8.69 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The IUPAC name of 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline (CID 159891528) is 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline.
What is the SMILES notation for 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The canonical SMILES for 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline is C=S(C)(=O)NCCN1C(=O)NC2(CCN(c3cc(Cl)cc4[nH]ncc34)CC2)C1=O.CNC(=O)CN1CCN(c2cc(Cl)cc3[nH]ncc23)CC1(C)C.COC(=O)CN1CCN(c2cc(Cl)cc3[nH]ncc23)CC1(C)C.CS(=O)(=O)N1CCN(c2cc(C(F)(F)F)cc3[nH]ccc23)C2CCCCC21.
What is the InChIKey of 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
The InChIKey is NUUUJVRIZVWEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O3S.C18H22F3N3O2S.C16H22ClN5O.C16H21ClN4O2/c1-29(2,28)21-5-8-25-16(26)18(22-17(25)27)3-6-24(7-4-18)15-10-12(19)9-14-13(15)11-20-23-14;1-27(25,26)24-9-8-23(15-4-2-3-5-16(15)24)17-11-12(18(19,20)21)10-14-13(17)6-7-22-14;1-16(2)10-21(4-5-22(16)9-15(23)18-3)14-7-11(17)6-13-12(14)8-19-20-13;1-16(2)10-20(4-5-21(16)9-15(22)23-3)14-7-11(17)6-13-12(14)8-18-19-13/h9-11H,1,3-8H2,2H3,(H,20,23)(H,21,28)(H,22,27);6-7,10-11,15-16,22H,2-5,8-9H2,1H3;6-8H,4-5,9-10H2,1-3H3,(H,18,23)(H,19,20);6-8H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline?
2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline has a molecular weight of 1513.06 g/mol, XLogP of 8.69, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]-N-methylacetamide;8-(6-chloro-1H-indazol-4-yl)-3-[2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione;methyl 2-[4-(6-chloro-1H-indazol-4-yl)-2,2-dimethylpiperazin-1-yl]acetate;1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline is sourced from PubChem (CID 159891528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159891528 — identifiers, structure, computed properties (public domain)
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