[4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate

C25H36N2O7 — CID 90339853

IUPAC[4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate
SMILESCC(C)COc1cccc2onc(OCC3CCN(CCC4(OC(=O)O)CCOCC4)CC3)c12
InChIInChI=1S/C25H36N2O7/c1-18(2)16-31-20-4-3-5-21-22(20)23(26-34-21)32-17-19-6-11-27(12-7-19)13-8-25(33-24(28)29)9-14-30-15-10-25/h3-5,18-19H,6-17H2,1-2H3,(H,28,29)
InChIKeyLLVMZELSKGEBDZ-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.59
Rot. Bonds10

About [4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate

[4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate (PubChem CID 90339853) has the molecular formula C25H36N2O7 and a molecular weight of 476.57 g/mol. Its IUPAC name is [4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate
PubChem CID90339853
Molecular FormulaC25H36N2O7
Molecular Weight476.57 g/mol
Exact Mass476.25
IUPAC Name[4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate
SMILESCC(C)COc1cccc2onc(OCC3CCN(CCC4(OC(=O)O)CCOCC4)CC3)c12
InChIInChI=1S/C25H36N2O7/c1-18(2)16-31-20-4-3-5-21-22(20)23(26-34-21)32-17-19-6-11-27(12-7-19)13-8-25(33-24(28)29)9-14-30-15-10-25/h3-5,18-19H,6-17H2,1-2H3,(H,28,29)
InChIKeyLLVMZELSKGEBDZ-UHFFFAOYSA-N
XLogP4.59
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate?
The IUPAC name of [4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate (CID 90339853) is [4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate.
What is the SMILES notation for [4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate?
The canonical SMILES for [4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate is CC(C)COc1cccc2onc(OCC3CCN(CCC4(OC(=O)O)CCOCC4)CC3)c12.
What is the InChIKey of [4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate?
The InChIKey is LLVMZELSKGEBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O7/c1-18(2)16-31-20-4-3-5-21-22(20)23(26-34-21)32-17-19-6-11-27(12-7-19)13-8-25(33-24(28)29)9-14-30-15-10-25/h3-5,18-19H,6-17H2,1-2H3,(H,28,29).
What are the key properties of [4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate?
[4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate has a molecular weight of 476.57 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[[4-(2-methylpropoxy)-1,2-benzoxazol-3-yl]oxymethyl]piperidin-1-yl]ethyl]oxan-4-yl] hydrogen carbonate is sourced from PubChem (CID 90339853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).