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

C27H32N2O3 — CID 156739874

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-methoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (PubChem CID 156739874) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-methoxyphenyl)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-methoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
• PubChem CID: 156739874
• Molecular Formula: C27H32N2O3
• Molecular Weight: 432.56 g/mol
• Exact Mass: 432.24
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-methoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
• SMILES: COc1ccc(-c2ccc3c(c2)CCC2(CC2)C3NC(=O)O[C@@H]2CN3CCC2CC3)cc1
• InChI: InChI=1S/C27H32N2O3/c1-31-22-5-2-18(3-6-22)20-4-7-23-21(16-20)8-11-27(12-13-27)25(23)28-26(30)32-24-17-29-14-9-19(24)10-15-29/h2-7,16,19,24-25H,8-15,17H2,1H3,(H,28,30)/t24-,25?/m1/s1
• InChIKey: WCZISPTUBGYKFN-IKOFQBKESA-N
• XLogP: 4.95
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.56
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-methoxyphenyl)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-methoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (CID 156739874) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is COc1ccc(-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-methoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

The InChIKey is WCZISPTUBGYKFN-IKOFQBKESA-N. The full InChI is InChI=1S/C27H32N2O3/c1-31-22-5-2-18(3-6-22)20-4-7-23-21(16-20)8-11-27(12-13-27)25(23)28-26(30)32-24-17-29-14-9-19(24)10-15-29/h2-7,16,19,24-25H,8-15,17H2,1H3,(H,28,30)/t24-,25?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-methoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-methoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate has a molecular weight of 432.56 g/mol, XLogP of 4.95, 4 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-[6-(4-methoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is sourced from PubChem (CID 156739874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).