[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

C28H36N2O2 — CID 166127416

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
SMILESCCc1cccc(-c2ccc3c(c2)CCC(C)(C)[C@H]3NC(=O)O[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C28H36N2O2/c1-4-19-6-5-7-21(16-19)22-8-9-24-23(17-22)10-13-28(2,3)26(24)29-27(31)32-25-18-30-14-11-20(25)12-15-30/h5-9,16-17,20,25-26H,4,10-15,18H2,1-3H3,(H,29,31)/t25-,26+/m1/s1
InChIKeyKEUOEQMWNHUNPL-FTJBHMTQSA-N
MW432.61 g/mol
LogP5.75
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 166127416) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
PubChem CID166127416
Molecular FormulaC28H36N2O2
Molecular Weight432.61 g/mol
Exact Mass432.28
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
SMILESCCc1cccc(-c2ccc3c(c2)CCC(C)(C)[C@H]3NC(=O)O[C@@H]2CN3CCC2CC3)c1
InChIInChI=1S/C28H36N2O2/c1-4-19-6-5-7-21(16-19)22-8-9-24-23(17-22)10-13-28(2,3)26(24)29-27(31)32-25-18-30-14-11-20(25)12-15-30/h5-9,16-17,20,25-26H,4,10-15,18H2,1-3H3,(H,29,31)/t25-,26+/m1/s1
InChIKeyKEUOEQMWNHUNPL-FTJBHMTQSA-N
XLogP5.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 166127416) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is CCc1cccc(-c2ccc3c(c2)CCC(C)(C)[C@H]3NC(=O)O[C@@H]2CN3CCC2CC3)c1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
The InChIKey is KEUOEQMWNHUNPL-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-4-19-6-5-7-21(16-19)22-8-9-24-23(17-22)10-13-28(2,3)26(24)29-27(31)32-25-18-30-14-11-20(25)12-15-30/h5-9,16-17,20,25-26H,4,10-15,18H2,1-3H3,(H,29,31)/t25-,26+/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 432.61 g/mol, XLogP of 5.75, 4 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-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 166127416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).