propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide

C39H52ClN7O9S — CID 158437278

IUPACpropan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide
SMILESCc1c(Cl)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC(C)C.Cc1ccc(Oc2ncnc(OC3CC4CC[C@@H](C3)N4C(=O)OC(C)C)c2C)c(C)n1.O=S=O
InChIInChI=1S/C23H30N4O4.C16H22ClN3O3.O2S/c1-13(2)29-23(28)27-17-7-8-18(27)11-19(10-17)30-21-15(4)22(25-12-24-21)31-20-9-6-14(3)26-16(20)5;1-9(2)22-16(21)20-11-4-5-12(20)7-13(6-11)23-15-10(3)14(17)18-8-19-15;1-3-2/h6,9,12-13,17-19H,7-8,10-11H2,1-5H3;8-9,11-13H,4-7H2,1-3H3;/t17-,18?,19?;11-,12?,13?;/m00./s1
InChIKeyHCJQHOJQNONJQV-PARAKLBDSA-N
MW830.40 g/mol
LogP7.20
Rot. Bonds8

About propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide

propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide (PubChem CID 158437278) has the molecular formula C39H52ClN7O9S and a molecular weight of 830.40 g/mol. Its IUPAC name is propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide.

Molecular Properties

Compound Namepropan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide
PubChem CID158437278
Molecular FormulaC39H52ClN7O9S
Molecular Weight830.40 g/mol
Exact Mass829.32
IUPAC Namepropan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide
SMILESCc1c(Cl)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC(C)C.Cc1ccc(Oc2ncnc(OC3CC4CC[C@@H](C3)N4C(=O)OC(C)C)c2C)c(C)n1.O=S=O
InChIInChI=1S/C23H30N4O4.C16H22ClN3O3.O2S/c1-13(2)29-23(28)27-17-7-8-18(27)11-19(10-17)30-21-15(4)22(25-12-24-21)31-20-9-6-14(3)26-16(20)5;1-9(2)22-16(21)20-11-4-5-12(20)7-13(6-11)23-15-10(3)14(17)18-8-19-15;1-3-2/h6,9,12-13,17-19H,7-8,10-11H2,1-5H3;8-9,11-13H,4-7H2,1-3H3;/t17-,18?,19?;11-,12?,13?;/m00./s1
InChIKeyHCJQHOJQNONJQV-PARAKLBDSA-N
XLogP7.20
TPSA185.36 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.40
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide?
The IUPAC name of propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide (CID 158437278) is propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide.
What is the SMILES notation for propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide?
The canonical SMILES for propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide is Cc1c(Cl)ncnc1OC1CC2CC[C@@H](C1)N2C(=O)OC(C)C.Cc1ccc(Oc2ncnc(OC3CC4CC[C@@H](C3)N4C(=O)OC(C)C)c2C)c(C)n1.O=S=O.
What is the InChIKey of propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide?
The InChIKey is HCJQHOJQNONJQV-PARAKLBDSA-N. The full InChI is InChI=1S/C23H30N4O4.C16H22ClN3O3.O2S/c1-13(2)29-23(28)27-17-7-8-18(27)11-19(10-17)30-21-15(4)22(25-12-24-21)31-20-9-6-14(3)26-16(20)5;1-9(2)22-16(21)20-11-4-5-12(20)7-13(6-11)23-15-10(3)14(17)18-8-19-15;1-3-2/h6,9,12-13,17-19H,7-8,10-11H2,1-5H3;8-9,11-13H,4-7H2,1-3H3;/t17-,18?,19?;11-,12?,13?;/m00./s1.
What are the key properties of propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide?
propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide has a molecular weight of 830.40 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (5S)-3-(6-chloro-5-methylpyrimidin-4-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;propan-2-yl (5S)-3-[6-[(2,6-dimethyl-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;sulfur dioxide is sourced from PubChem (CID 158437278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).