[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C24H27ClN2O2 — CID 175782739

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESO=C(NC1CCCc2cc(-c3ccc(Cl)cc3)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H27ClN2O2/c25-20-7-4-16(5-8-20)18-6-9-21-19(14-18)2-1-3-22(21)26-24(28)29-23-15-27-12-10-17(23)11-13-27/h4-9,14,17,22-23H,1-3,10-13,15H2,(H,26,28)/t22?,23-/m0/s1
InChIKeyJWXBGGJMFYWYFB-WCSIJFPASA-N
MW410.95 g/mol
LogP5.20
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 175782739) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID175782739
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESO=C(NC1CCCc2cc(-c3ccc(Cl)cc3)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H27ClN2O2/c25-20-7-4-16(5-8-20)18-6-9-21-19(14-18)2-1-3-22(21)26-24(28)29-23-15-27-12-10-17(23)11-13-27/h4-9,14,17,22-23H,1-3,10-13,15H2,(H,26,28)/t22?,23-/m0/s1
InChIKeyJWXBGGJMFYWYFB-WCSIJFPASA-N
XLogP5.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 156740030
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172679746
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782610
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766696
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766596
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782595
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766981
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 156739968
1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175568711
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739508
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739535
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156739905

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 175782739) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is O=C(NC1CCCc2cc(-c3ccc(Cl)cc3)ccc21)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is JWXBGGJMFYWYFB-WCSIJFPASA-N. The full InChI is InChI=1S/C24H27ClN2O2/c25-20-7-4-16(5-8-20)18-6-9-21-19(14-18)2-1-3-22(21)26-24(28)29-23-15-27-12-10-17(23)11-13-27/h4-9,14,17,22-23H,1-3,10-13,15H2,(H,26,28)/t22?,23-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 410.95 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 175782739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).