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

C21H32N2O6S — CID 67449861

IUPACpropan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)nc3)CC2)CC1
InChIInChI=1S/C21H32N2O6S/c1-15(2)27-21(24)23-12-10-18(11-13-23)28-16-4-6-17(7-5-16)29-19-8-9-20(22-14-19)30(3,25)26/h8-9,14-18H,4-7,10-13H2,1-3H3
InChIKeyCCJKJIRNMRHRGY-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.20
Rot. Bonds6

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

propan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (PubChem CID 67449861) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
PubChem CID67449861
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Namepropan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)nc3)CC2)CC1
InChIInChI=1S/C21H32N2O6S/c1-15(2)27-21(24)23-12-10-18(11-13-23)28-16-4-6-17(7-5-16)29-19-8-9-20(22-14-19)30(3,25)26/h8-9,14-18H,4-7,10-13H2,1-3H3
InChIKeyCCJKJIRNMRHRGY-UHFFFAOYSA-N
XLogP3.20
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.20
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-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (CID 67449861) is propan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(OC2CCC(Oc3ccc(S(C)(=O)=O)nc3)CC2)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The InChIKey is CCJKJIRNMRHRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-15(2)27-21(24)23-12-10-18(11-13-23)28-16-4-6-17(7-5-16)29-19-8-9-20(22-14-19)30(3,25)26/h8-9,14-18H,4-7,10-13H2,1-3H3.
What are the key properties of propan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[4-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate has a molecular weight of 440.56 g/mol, XLogP of 3.20, 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-[(6-methylsulfonyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 67449861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).