[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate

C23H24Cl2N2O2 — CID 156739535

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2ccc(-c3ccc(Cl)c(Cl)c3)cc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H24Cl2N2O2/c24-19-5-3-17(12-20(19)25)16-2-1-14-4-6-21(18(14)11-16)26-23(28)29-22-13-27-9-7-15(22)8-10-27/h1-3,5,11-12,15,21-22H,4,6-10,13H2,(H,26,28)/t21?,22-/m1/s1
InChIKeyBNGYXGXQWIXOLI-FOIFJWKZSA-N
MW431.36 g/mol
LogP5.47
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 156739535) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID156739535
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2ccc(-c3ccc(Cl)c(Cl)c3)cc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H24Cl2N2O2/c24-19-5-3-17(12-20(19)25)16-2-1-14-4-6-21(18(14)11-16)26-23(28)29-22-13-27-9-7-15(22)8-10-27/h1-3,5,11-12,15,21-22H,4,6-10,13H2,(H,26,28)/t21?,22-/m1/s1
InChIKeyBNGYXGXQWIXOLI-FOIFJWKZSA-N
XLogP5.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.36
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 156740030
[(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-[7-(4-ethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782595
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782739
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739508
[(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-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766696
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172679746
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172767093
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172754412

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate (CID 156739535) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate is O=C(NC1CCc2ccc(-c3ccc(Cl)c(Cl)c3)cc21)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is BNGYXGXQWIXOLI-FOIFJWKZSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c24-19-5-3-17(12-20(19)25)16-2-1-14-4-6-21(18(14)11-16)26-23(28)29-22-13-27-9-7-15(22)8-10-27/h1-3,5,11-12,15,21-22H,4,6-10,13H2,(H,26,28)/t21?,22-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 431.36 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 156739535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).