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

C28H36N2O4 — CID 175782609

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 175782609) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• PubChem CID: 175782609
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• SMILES: COCOc1cccc(-c2ccc3c(c2)C(NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)CC3)c1
• InChI: InChI=1S/C28H36N2O4/c1-28(2)12-9-19-7-8-22(21-5-4-6-23(15-21)33-18-32-3)16-24(19)26(28)29-27(31)34-25-17-30-13-10-20(25)11-14-30/h4-8,15-16,20,25-26H,9-14,17-18H2,1-3H3,(H,29,31)/t25-,26?/m0/s1
• InChIKey: PCOVXHUDRAGLNP-PMCHYTPCSA-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 [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 175782609) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is COCOc1cccc(-c2ccc3c(c2)C(NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)CC3)c1.

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

The InChIKey is PCOVXHUDRAGLNP-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-28(2)12-9-19-7-8-22(21-5-4-6-23(15-21)33-18-32-3)16-24(19)26(28)29-27(31)34-25-17-30-13-10-20(25)11-14-30/h4-8,15-16,20,25-26H,9-14,17-18H2,1-3H3,(H,29,31)/t25-,26?/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(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 [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 175782609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).