[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C27H34N2O4 — CID 156739968

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCOCCOc1ccccc1-c1ccc2c(c1)CCCC2NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C27H34N2O4/c1-31-15-16-32-25-8-3-2-6-23(25)21-9-10-22-20(17-21)5-4-7-24(22)28-27(30)33-26-18-29-13-11-19(26)12-14-29/h2-3,6,8-10,17,19,24,26H,4-5,7,11-16,18H2,1H3,(H,28,30)/t24?,26-/m1/s1
InChIKeyOSGAUZSGJYVOAY-JUERFOTFSA-N
MW450.58 g/mol
LogP4.58
Rot. Bonds7

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 156739968) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID156739968
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESCOCCOc1ccccc1-c1ccc2c(c1)CCCC2NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C27H34N2O4/c1-31-15-16-32-25-8-3-2-6-23(25)21-9-10-22-20(17-21)5-4-7-24(22)28-27(30)33-26-18-29-13-11-19(26)12-14-29/h2-3,6,8-10,17,19,24,26H,4-5,7,11-16,18H2,1H3,(H,28,30)/t24?,26-/m1/s1
InChIKeyOSGAUZSGJYVOAY-JUERFOTFSA-N
XLogP4.58
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(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-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782739
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-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766696
[(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-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156740035
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[4-(2-methoxyethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156739893
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766919
[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl] carbamate
CID 175568722
[(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-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 156740410
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-pyridin-4-yl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 156740030

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of [(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) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is COCCOc1ccccc1-c1ccc2c(c1)CCCC2NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is OSGAUZSGJYVOAY-JUERFOTFSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-31-15-16-32-25-8-3-2-6-23(25)21-9-10-22-20(17-21)5-4-7-24(22)28-27(30)33-26-18-29-13-11-19(26)12-14-29/h2-3,6,8-10,17,19,24,26H,4-5,7,11-16,18H2,1H3,(H,28,30)/t24?,26-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 450.58 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(2-methoxyethoxy)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 156739968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).