[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate

C28H34N2O2 — CID 156740014

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
SMILESCCc1ccc(-c2ccc3c(c2)CCC2(CC2)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C28H34N2O2/c1-2-19-3-5-20(6-4-19)22-7-8-24-23(17-22)9-12-28(13-14-28)26(24)29-27(31)32-25-18-30-15-10-21(25)11-16-30/h3-8,17,21,25-26H,2,9-16,18H2,1H3,(H,29,31)/t25-,26?/m1/s1
InChIKeyTUMJRRHIDSJTSD-DCWQJPKNSA-N
MW430.59 g/mol
LogP5.50
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (PubChem CID 156740014) has the molecular formula C28H34N2O2 and a molecular weight of 430.59 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
PubChem CID156740014
Molecular FormulaC28H34N2O2
Molecular Weight430.59 g/mol
Exact Mass430.26
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
SMILESCCc1ccc(-c2ccc3c(c2)CCC2(CC2)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C28H34N2O2/c1-2-19-3-5-20(6-4-19)22-7-8-24-23(17-22)9-12-28(13-14-28)26(24)29-27(31)32-25-18-30-15-10-21(25)11-16-30/h3-8,17,21,25-26H,2,9-16,18H2,1H3,(H,29,31)/t25-,26?/m1/s1
InChIKeyTUMJRRHIDSJTSD-DCWQJPKNSA-N
XLogP5.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (CID 156740014) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is CCc1ccc(-c2ccc3c(c2)CCC2(CC2)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?
The InChIKey is TUMJRRHIDSJTSD-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H34N2O2/c1-2-19-3-5-20(6-4-19)22-7-8-24-23(17-22)9-12-28(13-14-28)26(24)29-27(31)32-25-18-30-15-10-21(25)11-16-30/h3-8,17,21,25-26H,2,9-16,18H2,1H3,(H,29,31)/t25-,26?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate has a molecular weight of 430.59 g/mol, XLogP of 5.50, 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-[6-(4-ethylphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is sourced from PubChem (CID 156740014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).