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

C22H31N3O4 — CID 53492466

IUPACpropan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESCc1nc(C#N)ccc1OC1CCC(OC2CCN(C(=O)OC(C)C)CC2)CC1
InChIInChI=1S/C22H31N3O4/c1-15(2)27-22(26)25-12-10-20(11-13-25)28-18-5-7-19(8-6-18)29-21-9-4-17(14-23)24-16(21)3/h4,9,15,18-20H,5-8,10-13H2,1-3H3
InChIKeyLLJNAIXEMWXHQL-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.98
Rot. Bonds5

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

propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (PubChem CID 53492466) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
PubChem CID53492466
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Namepropan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESCc1nc(C#N)ccc1OC1CCC(OC2CCN(C(=O)OC(C)C)CC2)CC1
InChIInChI=1S/C22H31N3O4/c1-15(2)27-22(26)25-12-10-20(11-13-25)28-18-5-7-19(8-6-18)29-21-9-4-17(14-23)24-16(21)3/h4,9,15,18-20H,5-8,10-13H2,1-3H3
InChIKeyLLJNAIXEMWXHQL-UHFFFAOYSA-N
XLogP3.98
TPSA84.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (CID 53492466) is propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is Cc1nc(C#N)ccc1OC1CCC(OC2CCN(C(=O)OC(C)C)CC2)CC1.
What is the InChIKey of propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The InChIKey is LLJNAIXEMWXHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-15(2)27-22(26)25-12-10-20(11-13-25)28-18-5-7-19(8-6-18)29-21-9-4-17(14-23)24-16(21)3/h4,9,15,18-20H,5-8,10-13H2,1-3H3.
What are the key properties of propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-[(6-cyano-2-methyl-3-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 53492466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).