[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

C28H36N2O4 — CID 156740035

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 156740035) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(methoxymethoxy)phenyl]-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-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• PubChem CID: 156740035
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• SMILES: COCOc1ccccc1-c1ccc2c(c1)C(NC(=O)O[C@@H]1CN3CCC1CC3)C(C)(C)CC2
• InChI: InChI=1S/C28H36N2O4/c1-28(2)13-10-19-8-9-21(22-6-4-5-7-24(22)33-18-32-3)16-23(19)26(28)29-27(31)34-25-17-30-14-11-20(25)12-15-30/h4-9,16,20,25-26H,10-15,17-18H2,1-3H3,(H,29,31)/t25-,26?/m1/s1
• InChIKey: YQAZUIVGRJUHNA-DCWQJPKNSA-N
• XLogP: 5.17
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(methoxymethoxy)phenyl]-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-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 156740035) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(methoxymethoxy)phenyl]-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-[7-[2-(methoxymethoxy)phenyl]-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-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is COCOc1ccccc1-c1ccc2c(c1)C(NC(=O)O[C@@H]1CN3CCC1CC3)C(C)(C)CC2.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The InChIKey is YQAZUIVGRJUHNA-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-28(2)13-10-19-8-9-21(22-6-4-5-7-24(22)33-18-32-3)16-23(19)26(28)29-27(31)34-25-17-30-14-11-20(25)12-15-30/h4-9,16,20,25-26H,10-15,17-18H2,1-3H3,(H,29,31)/t25-,26?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 156740035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).