5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one

C110H116N8O26S4 — CID 158677222

IUPAC5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)c(C)n1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1
InChIInChI=1S/C30H34N2O7S.C29H32N2O7S.C26H26N2O6S.C25H24N2O6S/c1-19-25(13-14-29(31-19)37-16-15-30(2,3)34)39-26-6-4-5-23-24(26)11-12-27(23)38-22-9-7-20(8-10-22)21-17-28(33)32-40(35,36)18-21;1-29(2,33)14-15-36-28-13-10-22(17-30-28)38-25-5-3-4-23-24(25)11-12-26(23)37-21-8-6-19(7-9-21)20-16-27(32)31-39(34,35)18-20;1-16-22(12-13-26(27-16)32-2)34-23-5-3-4-20-21(23)10-11-24(20)33-19-8-6-17(7-9-19)18-14-25(29)28-35(30,31)15-18;1-31-25-12-9-19(14-26-25)33-22-4-2-3-20-21(22)10-11-23(20)32-18-7-5-16(6-8-18)17-13-24(28)27-34(29,30)15-17/h4-10,13-14,21,27,34H,11-12,15-18H2,1-3H3,(H,32,33);3-10,13,17,20,26,33H,11-12,14-16,18H2,1-2H3,(H,31,32);3-9,12-13,18,24H,10-11,14-15H2,1-2H3,(H,28,29);2-9,12,14,17,23H,10-11,13,15H2,1H3,(H,27,28)/t21?,27-;20?,26-;18?,24-;17?,23-/m1111/s1
InChIKeyIERDEZCCVFWQNR-PMWSEMNWSA-N
MW2094.44 g/mol
LogP17.21
Rot. Bonds30

About 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one

5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (PubChem CID 158677222) has the molecular formula C110H116N8O26S4 and a molecular weight of 2094.44 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
PubChem CID158677222
Molecular FormulaC110H116N8O26S4
Molecular Weight2094.44 g/mol
Exact Mass2092.69
IUPAC Name5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
SMILESCC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)c(C)n1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1
InChIInChI=1S/C30H34N2O7S.C29H32N2O7S.C26H26N2O6S.C25H24N2O6S/c1-19-25(13-14-29(31-19)37-16-15-30(2,3)34)39-26-6-4-5-23-24(26)11-12-27(23)38-22-9-7-20(8-10-22)21-17-28(33)32-40(35,36)18-21;1-29(2,33)14-15-36-28-13-10-22(17-30-28)38-25-5-3-4-23-24(25)11-12-26(23)37-21-8-6-19(7-9-21)20-16-27(32)31-39(34,35)18-20;1-16-22(12-13-26(27-16)32-2)34-23-5-3-4-20-21(23)10-11-24(20)33-19-8-6-17(7-9-19)18-14-25(29)28-35(30,31)15-18;1-31-25-12-9-19(14-26-25)33-22-4-2-3-20-21(22)10-11-23(20)32-18-7-5-16(6-8-18)17-13-24(28)27-34(29,30)15-17/h4-10,13-14,21,27,34H,11-12,15-18H2,1-3H3,(H,32,33);3-10,13,17,20,26,33H,11-12,14-16,18H2,1-2H3,(H,31,32);3-9,12-13,18,24H,10-11,14-15H2,1-2H3,(H,28,29);2-9,12,14,17,23H,10-11,13,15H2,1H3,(H,27,28)/t21?,27-;20?,26-;18?,24-;17?,23-/m1111/s1
InChIKeyIERDEZCCVFWQNR-PMWSEMNWSA-N
XLogP17.21
TPSA455.74 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds30
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002094.44
LogP ≤ 517.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The IUPAC name of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one (CID 158677222) is 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is CC(C)(O)CCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)c(C)n1.COc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)C3)cc2)cn1.Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)C2)cc1.
What is the InChIKey of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
The InChIKey is IERDEZCCVFWQNR-PMWSEMNWSA-N. The full InChI is InChI=1S/C30H34N2O7S.C29H32N2O7S.C26H26N2O6S.C25H24N2O6S/c1-19-25(13-14-29(31-19)37-16-15-30(2,3)34)39-26-6-4-5-23-24(26)11-12-27(23)38-22-9-7-20(8-10-22)21-17-28(33)32-40(35,36)18-21;1-29(2,33)14-15-36-28-13-10-22(17-30-28)38-25-5-3-4-23-24(25)11-12-26(23)37-21-8-6-19(7-9-21)20-16-27(32)31-39(34,35)18-20;1-16-22(12-13-26(27-16)32-2)34-23-5-3-4-20-21(23)10-11-24(20)33-19-8-6-17(7-9-19)18-14-25(29)28-35(30,31)15-18;1-31-25-12-9-19(14-26-25)33-22-4-2-3-20-21(22)10-11-23(20)32-18-7-5-16(6-8-18)17-13-24(28)27-34(29,30)15-17/h4-10,13-14,21,27,34H,11-12,15-18H2,1-3H3,(H,32,33);3-10,13,17,20,26,33H,11-12,14-16,18H2,1-2H3,(H,31,32);3-9,12-13,18,24H,10-11,14-15H2,1-2H3,(H,28,29);2-9,12,14,17,23H,10-11,13,15H2,1H3,(H,27,28)/t21?,27-;20?,26-;18?,24-;17?,23-/m1111/s1.
What are the key properties of 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one?
5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one has a molecular weight of 2094.44 g/mol, XLogP of 17.21, 30 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[[6-(3-hydroxy-3-methylbutoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-2-methyl-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one;5-[4-[[(1R)-4-[(6-methoxy-3-pyridinyl)oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one is sourced from PubChem (CID 158677222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).