tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H36N4O6S — CID 46701426

IUPACtert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(OC2CCN(S(C)(=O)=O)CC2)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N4O6S/c1-15-20(31-18-8-10-26(11-9-18)34(5,29)30)24-14-25-21(15)32-19-12-16-6-7-17(13-19)27(16)22(28)33-23(2,3)4/h14,16-19H,6-13H2,1-5H3
InChIKeyBIUSNVVUXATJNF-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 46701426) has the molecular formula C23H36N4O6S and a molecular weight of 496.63 g/mol. Its IUPAC name is tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID46701426
Molecular FormulaC23H36N4O6S
Molecular Weight496.63 g/mol
Exact Mass496.24
IUPAC Nametert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(OC2CCN(S(C)(=O)=O)CC2)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N4O6S/c1-15-20(31-18-8-10-26(11-9-18)34(5,29)30)24-14-25-21(15)32-19-12-16-6-7-17(13-19)27(16)22(28)33-23(2,3)4/h14,16-19H,6-13H2,1-5H3
InChIKeyBIUSNVVUXATJNF-UHFFFAOYSA-N
XLogP2.90
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

Propan-2-yl 4-[5-methyl-6-[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701214
Propan-2-yl 4-[5-methyl-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58484450
Propan-2-yl 4-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46236239
Propan-2-yl 4-[5-methyl-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701148
Propan-2-yl 4-[5-methyl-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701149
Propan-2-yl 4-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701150
Propan-2-yl 4-[6-(1-ethylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701151
Propan-2-yl 4-[6-[1-(dimethylsulfamoyl)piperidin-4-yl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701216
Propan-2-yl 4-[6-(1-cyclohexylsulfonylpiperidin-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701217
Propan-2-yl 4-[5-methyl-6-(1-prop-2-enylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701283
Propan-2-yl 4-[5-methyl-6-(1-methylsulfonylazepan-4-yl)oxypyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701284
Propan-2-yl 4-[6-[4-(methanesulfonamido)cyclohexyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 46701285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 46701426) is tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(OC2CCN(S(C)(=O)=O)CC2)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BIUSNVVUXATJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6S/c1-15-20(31-18-8-10-26(11-9-18)34(5,29)30)24-14-25-21(15)32-19-12-16-6-7-17(13-19)27(16)22(28)33-23(2,3)4/h14,16-19H,6-13H2,1-5H3.
What are the key properties of tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 46701426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).