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

C28H34N2O4 — CID 175568848

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

1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (PubChem CID 175568848) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
• PubChem CID: 175568848
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
• SMILES: COCOc1ccc(-c2ccc3c(c2)CCC2(CC2)[C@@H]3N(C(=O)O)C2CN3CCC2CC3)cc1
• InChI: InChI=1S/C28H34N2O4/c1-33-18-34-23-5-2-19(3-6-23)21-4-7-24-22(16-21)8-11-28(12-13-28)26(24)30(27(31)32)25-17-29-14-9-20(25)10-15-29/h2-7,16,20,25-26H,8-15,17-18H2,1H3,(H,31,32)/t25?,26-/m1/s1
• InChIKey: AYONUXSAYLWFMX-FXDYGKIASA-N
• XLogP: 5.18
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid (CID 175568848) is 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid.

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

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is COCOc1ccc(-c2ccc3c(c2)CCC2(CC2)[C@@H]3N(C(=O)O)C2CN3CCC2CC3)cc1.

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

The InChIKey is AYONUXSAYLWFMX-FXDYGKIASA-N. The full InChI is InChI=1S/C28H34N2O4/c1-33-18-34-23-5-2-19(3-6-23)21-4-7-24-22(16-21)8-11-28(12-13-28)26(24)30(27(31)32)25-17-29-14-9-20(25)10-15-29/h2-7,16,20,25-26H,8-15,17-18H2,1H3,(H,31,32)/t25?,26-/m1/s1.

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

1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid has a molecular weight of 462.59 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid is sourced from PubChem (CID 175568848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).