[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

C28H36N2O4 — CID 156740006

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 156740006) 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-[6-(2,5-dimethoxyphenyl)-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-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• PubChem CID: 156740006
• 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-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• SMILES: COc1ccc(OC)c(-c2ccc3c(c2)CCC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1
• InChI: InChI=1S/C28H36N2O4/c1-28(2)12-9-20-15-19(23-16-21(32-3)6-8-24(23)33-4)5-7-22(20)26(28)29-27(31)34-25-17-30-13-10-18(25)11-14-30/h5-8,15-16,18,25-26H,9-14,17H2,1-4H3,(H,29,31)/t25-,26?/m1/s1
• InChIKey: VOMJLEJWWLSGJP-DCWQJPKNSA-N
• XLogP: 5.20
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-dimethoxyphenyl)-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-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 156740006) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-dimethoxyphenyl)-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-[6-(2,5-dimethoxyphenyl)-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-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is COc1ccc(OC)c(-c2ccc3c(c2)CCC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The InChIKey is VOMJLEJWWLSGJP-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-28(2)12-9-20-15-19(23-16-21(32-3)6-8-24(23)33-4)5-7-22(20)26(28)29-27(31)34-25-17-30-13-10-18(25)11-14-30/h5-8,15-16,18,25-26H,9-14,17H2,1-4H3,(H,29,31)/t25-,26?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 464.61 g/mol, XLogP of 5.20, 5 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-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 156740006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).