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

C30H40N2O3 — CID 166127381

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 166127381) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• PubChem CID: 166127381
• Molecular Formula: C30H40N2O3
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.30
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• SMILES: CC(C)COc1cccc(-c2ccc3c(c2)CCC(C)(C)[C@H]3NC(=O)O[C@@H]2CN3CCC2CC3)c1
• InChI: InChI=1S/C30H40N2O3/c1-20(2)19-34-25-7-5-6-22(17-25)23-8-9-26-24(16-23)10-13-30(3,4)28(26)31-29(33)35-27-18-32-14-11-21(27)12-15-32/h5-9,16-17,20-21,27-28H,10-15,18-19H2,1-4H3,(H,31,33)/t27-,28+/m1/s1
• InChIKey: ZGDJEYWSXKGBGR-IZLXSDGUSA-N
• XLogP: 6.22
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	6.22
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-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 166127381) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate is CC(C)COc1cccc(-c2ccc3c(c2)CCC(C)(C)[C@H]3NC(=O)O[C@@H]2CN3CCC2CC3)c1.

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

The InChIKey is ZGDJEYWSXKGBGR-IZLXSDGUSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-20(2)19-34-25-7-5-6-22(17-25)23-8-9-26-24(16-23)10-13-30(3,4)28(26)31-29(33)35-27-18-32-14-11-21(27)12-15-32/h5-9,16-17,20-21,27-28H,10-15,18-19H2,1-4H3,(H,31,33)/t27-,28+/m1/s1.

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 476.66 g/mol, XLogP of 6.22, 6 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-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 166127381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).