[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

C28H34N2O4 — CID 175568759

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (PubChem CID 175568759) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
• PubChem CID: 175568759
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
• SMILES: COc1cc(OC)cc(-c2ccc3c(c2)CCC2(CC2)C3N(C(=O)O)[C@@H]2CN3CCC2CC3)c1
• InChI: InChI=1S/C28H34N2O4/c1-33-22-14-21(15-23(16-22)34-2)19-3-4-24-20(13-19)5-8-28(9-10-28)26(24)30(27(31)32)25-17-29-11-6-18(25)7-12-29/h3-4,13-16,18,25-26H,5-12,17H2,1-2H3,(H,31,32)/t25-,26?/m1/s1
• InChIKey: QUORRAJHSVVYRB-DCWQJPKNSA-N
• XLogP: 5.21
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	5.21
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]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (CID 175568759) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is COc1cc(OC)cc(-c2ccc3c(c2)CCC2(CC2)C3N(C(=O)O)[C@@H]2CN3CCC2CC3)c1.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?

The InChIKey is QUORRAJHSVVYRB-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-33-22-14-21(15-23(16-22)34-2)19-3-4-24-20(13-19)5-8-28(9-10-28)26(24)30(27(31)32)25-17-29-11-6-18(25)7-12-29/h3-4,13-16,18,25-26H,5-12,17H2,1-2H3,(H,31,32)/t25-,26?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid has a molecular weight of 462.59 g/mol, XLogP of 5.21, 5 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]-[6-(3,5-dimethoxyphenyl)spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is sourced from PubChem (CID 175568759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).