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-dioxo-1,2,6-thiadiazinan-3-one

C29H33N3O7S — CID 67121875

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-dioxo-1,2,6-thiadiazinan-3-one
SMILESCc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1
InChIInChI=1S/C29H33N3O7S/c1-18-24(13-14-28(30-18)37-16-15-29(2,3)34)39-25-6-4-5-21-22(25)11-12-26(21)38-20-9-7-19(8-10-20)23-17-27(33)32-40(35,36)31-23/h4-10,13-14,23,26,31,34H,11-12,15-17H2,1-3H3,(H,32,33)/t23?,26-/m1/s1
InChIKeyRGCLJYKXQGNJJT-ANWICMFUSA-N
MW567.66 g/mol
LogP4.18
Rot. Bonds9

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-dioxo-1,2,6-thiadiazinan-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-dioxo-1,2,6-thiadiazinan-3-one (PubChem CID 67121875) has the molecular formula C29H33N3O7S and a molecular weight of 567.66 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-dioxo-1,2,6-thiadiazinan-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-dioxo-1,2,6-thiadiazinan-3-one
PubChem CID67121875
Molecular FormulaC29H33N3O7S
Molecular Weight567.66 g/mol
Exact Mass567.20
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-dioxo-1,2,6-thiadiazinan-3-one
SMILESCc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)N2)cc1
InChIInChI=1S/C29H33N3O7S/c1-18-24(13-14-28(30-18)37-16-15-29(2,3)34)39-25-6-4-5-21-22(25)11-12-26(21)38-20-9-7-19(8-10-20)23-17-27(33)32-40(35,36)31-23/h4-10,13-14,23,26,31,34H,11-12,15-17H2,1-3H3,(H,32,33)/t23?,26-/m1/s1
InChIKeyRGCLJYKXQGNJJT-ANWICMFUSA-N
XLogP4.18
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.66
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-dioxo-1,2,6-thiadiazinan-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-dioxo-1,2,6-thiadiazinan-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-dioxo-1,2,6-thiadiazinan-3-one (CID 67121875) 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-dioxo-1,2,6-thiadiazinan-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-dioxo-1,2,6-thiadiazinan-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-dioxo-1,2,6-thiadiazinan-3-one is Cc1nc(OCCC(C)(C)O)ccc1Oc1cccc2c1CC[C@H]2Oc1ccc(C2CC(=O)NS(=O)(=O)N2)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-dioxo-1,2,6-thiadiazinan-3-one?
The InChIKey is RGCLJYKXQGNJJT-ANWICMFUSA-N. The full InChI is InChI=1S/C29H33N3O7S/c1-18-24(13-14-28(30-18)37-16-15-29(2,3)34)39-25-6-4-5-21-22(25)11-12-26(21)38-20-9-7-19(8-10-20)23-17-27(33)32-40(35,36)31-23/h4-10,13-14,23,26,31,34H,11-12,15-17H2,1-3H3,(H,32,33)/t23?,26-/m1/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-dioxo-1,2,6-thiadiazinan-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-dioxo-1,2,6-thiadiazinan-3-one has a molecular weight of 567.66 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-dioxo-1,2,6-thiadiazinan-3-one is sourced from PubChem (CID 67121875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).