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

C23H27N3O2 — CID 156740030

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
SMILESO=C(NC1CCCc2ccc(-c3ccncc3)cc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H27N3O2/c27-23(28-22-15-26-12-8-18(22)9-13-26)25-21-3-1-2-17-4-5-19(14-20(17)21)16-6-10-24-11-7-16/h4-7,10-11,14,18,21-22H,1-3,8-9,12-13,15H2,(H,25,27)/t21?,22-/m1/s1
InChIKeyMZWSVOIJSNACNA-FOIFJWKZSA-N
MW377.49 g/mol
LogP3.95
Rot. Bonds3

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (PubChem CID 156740030) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
PubChem CID156740030
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
SMILESO=C(NC1CCCc2ccc(-c3ccncc3)cc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H27N3O2/c27-23(28-22-15-26-12-8-18(22)9-13-26)25-21-3-1-2-17-4-5-19(14-20(17)21)16-6-10-24-11-7-16/h4-7,10-11,14,18,21-22H,1-3,8-9,12-13,15H2,(H,25,27)/t21?,22-/m1/s1
InChIKeyMZWSVOIJSNACNA-FOIFJWKZSA-N
XLogP3.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782595
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739535
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782739
[(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-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739684
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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766919
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782610
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156740074
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766596
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 156740189
[(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

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate (CID 156740030) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is O=C(NC1CCCc2ccc(-c3ccncc3)cc21)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?
The InChIKey is MZWSVOIJSNACNA-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-23(28-22-15-26-12-8-18(22)9-13-26)25-21-3-1-2-17-4-5-19(14-20(17)21)16-6-10-24-11-7-16/h4-7,10-11,14,18,21-22H,1-3,8-9,12-13,15H2,(H,25,27)/t21?,22-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate has a molecular weight of 377.49 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate is sourced from PubChem (CID 156740030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).