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

C27H34N2O3 — CID 156739870

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 156739870) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• PubChem CID: 156739870
• Molecular Formula: C27H34N2O3
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.26
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• SMILES: COc1cccc(-c2ccc3c(c2)CCC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1
• InChI: InChI=1S/C27H34N2O3/c1-27(2)12-9-21-15-20(19-5-4-6-22(16-19)31-3)7-8-23(21)25(27)28-26(30)32-24-17-29-13-10-18(24)11-14-29/h4-8,15-16,18,24-25H,9-14,17H2,1-3H3,(H,28,30)/t24-,25?/m1/s1
• InChIKey: AZWDTANMUNCBCW-IKOFQBKESA-N
• XLogP: 5.20
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	5.20
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] N-[6-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 156739870) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is COc1cccc(-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-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The InChIKey is AZWDTANMUNCBCW-IKOFQBKESA-N. The full InChI is InChI=1S/C27H34N2O3/c1-27(2)12-9-21-15-20(19-5-4-6-22(16-19)31-3)7-8-23(21)25(27)28-26(30)32-24-17-29-13-10-18(24)11-14-29/h4-8,15-16,18,24-25H,9-14,17H2,1-3H3,(H,28,30)/t24-,25?/m1/s1.

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 434.58 g/mol, XLogP of 5.20, 4 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] N-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 156739870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).