[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C26H32N2O3 — CID 175782595

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCCOc1ccc(-c2ccc3c(c2)C(NC(=O)O[C@H]2CN4CCC2CC4)CCC3)cc1
InChIInChI=1S/C26H32N2O3/c1-2-30-22-10-8-18(9-11-22)21-7-6-19-4-3-5-24(23(19)16-21)27-26(29)31-25-17-28-14-12-20(25)13-15-28/h6-11,16,20,24-25H,2-5,12-15,17H2,1H3,(H,27,29)/t24?,25-/m0/s1
InChIKeyBHIJHKIXPOKIPR-BBMPLOMVSA-N
MW420.55 g/mol
LogP4.95
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 175782595) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID175782595
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCCOc1ccc(-c2ccc3c(c2)C(NC(=O)O[C@H]2CN4CCC2CC4)CCC3)cc1
InChIInChI=1S/C26H32N2O3/c1-2-30-22-10-8-18(9-11-22)21-7-6-19-4-3-5-24(23(19)16-21)27-26(29)31-25-17-28-14-12-20(25)13-15-28/h6-11,16,20,24-25H,2-5,12-15,17H2,1H3,(H,27,29)/t24?,25-/m0/s1
InChIKeyBHIJHKIXPOKIPR-BBMPLOMVSA-N
XLogP4.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 175782595) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is CCOc1ccc(-c2ccc3c(c2)C(NC(=O)O[C@H]2CN4CCC2CC4)CCC3)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is BHIJHKIXPOKIPR-BBMPLOMVSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-2-30-22-10-8-18(9-11-22)21-7-6-19-4-3-5-24(23(19)16-21)27-26(29)31-25-17-28-14-12-20(25)13-15-28/h6-11,16,20,24-25H,2-5,12-15,17H2,1H3,(H,27,29)/t24?,25-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 420.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 175782595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).