propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate

C22H34N2O6S — CID 67450949

IUPACpropan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1OC1CCC(OC2CCN(C(=O)OC(C)C)CC2)CC1
InChIInChI=1S/C22H34N2O6S/c1-15(2)28-22(25)24-13-11-19(12-14-24)29-17-5-7-18(8-6-17)30-20-9-10-21(23-16(20)3)31(4,26)27/h9-10,15,17-19H,5-8,11-14H2,1-4H3
InChIKeyYKUPDOYJJSESIU-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.51
Rot. Bonds6

About propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate

propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (PubChem CID 67450949) has the molecular formula C22H34N2O6S and a molecular weight of 454.59 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
PubChem CID67450949
Molecular FormulaC22H34N2O6S
Molecular Weight454.59 g/mol
Exact Mass454.21
IUPAC Namepropan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESCc1nc(S(C)(=O)=O)ccc1OC1CCC(OC2CCN(C(=O)OC(C)C)CC2)CC1
InChIInChI=1S/C22H34N2O6S/c1-15(2)28-22(25)24-13-11-19(12-14-24)29-17-5-7-18(8-6-17)30-20-9-10-21(23-16(20)3)31(4,26)27/h9-10,15,17-19H,5-8,11-14H2,1-4H3
InChIKeyYKUPDOYJJSESIU-UHFFFAOYSA-N
XLogP3.51
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (CID 67450949) is propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1OC1CCC(OC2CCN(C(=O)OC(C)C)CC2)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The InChIKey is YKUPDOYJJSESIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O6S/c1-15(2)28-22(25)24-13-11-19(12-14-24)29-17-5-7-18(8-6-17)30-20-9-10-21(23-16(20)3)31(4,26)27/h9-10,15,17-19H,5-8,11-14H2,1-4H3.
What are the key properties of propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate has a molecular weight of 454.59 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67450949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).