ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate

C32H45NO4 — CID 90051405

IUPACethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(NCc3ccc4cc(OC5CCC(C(C)(C)C)CC5)ccc4c3)(CC1)CC2O
InChIInChI=1S/C32H45NO4/c1-5-36-29(35)32-16-14-31(15-17-32,20-28(32)34)33-21-22-6-7-24-19-27(11-8-23(24)18-22)37-26-12-9-25(10-13-26)30(2,3)4/h6-8,11,18-19,25-26,28,33-34H,5,9-10,12-17,20-21H2,1-4H3
InChIKeyNCSBVTGORDYSIY-UHFFFAOYSA-N
MW507.72 g/mol
LogP6.54
Rot. Bonds7

About ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate

ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate (PubChem CID 90051405) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate
PubChem CID90051405
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Nameethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(NCc3ccc4cc(OC5CCC(C(C)(C)C)CC5)ccc4c3)(CC1)CC2O
InChIInChI=1S/C32H45NO4/c1-5-36-29(35)32-16-14-31(15-17-32,20-28(32)34)33-21-22-6-7-24-19-27(11-8-23(24)18-22)37-26-12-9-25(10-13-26)30(2,3)4/h6-8,11,18-19,25-26,28,33-34H,5,9-10,12-17,20-21H2,1-4H3
InChIKeyNCSBVTGORDYSIY-UHFFFAOYSA-N
XLogP6.54
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate (CID 90051405) is ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate is CCOC(=O)C12CCC(NCc3ccc4cc(OC5CCC(C(C)(C)C)CC5)ccc4c3)(CC1)CC2O.
What is the InChIKey of ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is NCSBVTGORDYSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4/c1-5-36-29(35)32-16-14-31(15-17-32,20-28(32)34)33-21-22-6-7-24-19-27(11-8-23(24)18-22)37-26-12-9-25(10-13-26)30(2,3)4/h6-8,11,18-19,25-26,28,33-34H,5,9-10,12-17,20-21H2,1-4H3.
What are the key properties of ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate?
ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 507.72 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(4-tert-butylcyclohexyl)oxynaphthalen-2-yl]methylamino]-2-hydroxybicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 90051405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).